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Physics

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Tuesday 15 September

Chemical Physics

Reaction dynamics in non-Markovian systems with non-monotonically decaying memory

Artur Bakaev, Otto Geburtig, Benjamin A. Dalton et al. (+1 more)

Whereas the effect of monotonically decaying memory kernels on reaction dynamics has been studied extensively, the effect of oscillatory memory, observed for widely different systems, is much less explored. We analyze non-Markovian barrier-crossing dynamics in the presence of a single exponentially decaying oscillatory friction memory kernel by simulations and analytical theory. We identify three scaling regimes: two in which the mean first-passage time $\tau_{\mathrm{MFP}}$ scales quartically and linearly with the memory kernel decay time $\tau_{\mathrm{o}}$, respectively, and a third in which $\tau_{\mathrm{MFP}}$ scales quartically with the oscillation period $\tau_\varphi$ of the memory kernel. Our results are relevant to a broad class of many-body dynamical systems such as dihedral isomerization processes and chemical reactions in solvents.
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All authors Artur Bakaev, Otto Geburtig, Benjamin A. Dalton, Roland R. Netz

High Energy Physics (Experiment)

Evidence for the semileptonic decay $\Lambda_c^{+} \to p \pi^{-} e^+ \nu_e$

BESIII Collaboration: M. Ablikim, M. N. Achasov, P. Adlarson et al. (+749 more)

Based on $4.5\, \mathrm{fb}^{-1}$ of $e^+e^-$ collision data collected with the BESIII detector at the BEPCII collider at center-of-mass energies between $4.600\,\mathrm{GeV}$ and $4.699\,\mathrm{GeV}$, the first search for the Cabbibo-suppressed semileptonic decay $\Lambda_c^+\to p\pi^-e^+\nu_e$ is performed. The branching fraction of $\Lambda_c^+\to p\pi^-e^+\nu_e$ is measured to be $(2.96\pm0.95_{\rm stat}\pm0.23_{\rm syst})\times10^{-4}$ with a signal significance of $4.2\sigma$.
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All authors BESIII Collaboration: M. Ablikim, M. N. Achasov, P. Adlarson, X. C. Ai, C. S. Akondi, R. Aliberti, A. Amoroso, Q. An, Y. H. An, Y. Bai, O. Bakina, Y. Ban, H.-R. Bao, X. L. Bao, V. Batozskaya, K. Begzsuren, N. Berger, M. Berlowski, M. B. Bertani, D. Bettoni, F. Bianchi, E. Bianco, A. Bortone, I. Boyko, R. A. Briere, A. Brueggemann, H. Cai, M. H. Cai, X. Cai, A. Calcaterra, G. F. Cao, N. Cao, S. A. Cetin, X. Y. Chai, J. F. Chang, T. T. Chang, G. R. Che, Y. Z. Che, C. H. Chen, Chao Chen, G. Chen, H. S. Chen, H. Y. Chen, M. L. Chen, S. J. Chen, S. M. Chen, T. Chen, W. Chen, X. R. Chen, X. T. Chen, X. Y. Chen, Y. B. Chen, Y. Q. Chen, Z. K. Chen, J. Cheng, L. N. Cheng, S. K. Choi, X. Chu, G. Cibinetto, F. Cossio, J. Cottee-Meldrum, H. L. Dai, J. P. Dai, X. C. Dai, A. Dbeyssi, R. E. de Boer, D. Dedovich, C. Q. Deng, Z. Y. Deng, A. Denig, I. Denisenko, M. Destefanis, F. De Mori, X. X. Ding, Y. Ding, Y. X. Ding, Yi. Ding, J. Dong, L. Y. Dong, M. Y. Dong, X. Dong, M. C. Du, S. X. Du, Shaoxu Du, X. L. Du, Y. Q. Du, Y. Y. Duan, Z. H. Duan, P. Egorov, G. F. Fan, J. J. Fan, Y. H. Fan, J. Fang, Jin Fang, S. S. Fang, W. X. Fang, Y. Q. Fang, L. Fava, F. Feldbauer, G. Felici, C. Q. Feng, J. H. Feng, L. Feng, Q. X. Feng, Y. T. Feng, M. Fritsch, C. D. Fu, J. L. Fu, Y. W. Fu, H. Gao, Y. Gao, Y. N. Gao, Y. Y. Gao, Yunong Gao, Z. Gao, S. Garbolino, I. Garzia, L. Ge, P. T. Ge, Z. W. Ge, C. Geng, E. M. Gersabeck, A. Gilman, K. Goetzen, J. Gollub, J. B. Gong, J. D. Gong, L. Gong, W. X. Gong, W. Gradl, S. Gramigna, M. Greco, M. D. Gu, M. H. Gu, C. Y. Guan, A. Q. Guo, H. Guo, J. N. Guo, L. B. Guo, M. J. Guo, R. P. Guo, X. Guo, Y. P. Guo, Z. Guo, A. Guskov, J. Gutierrez, J. Y. Han, T. T. Han, X. Han, F. Hanisch, K. D. Hao, X. Q. Hao, F. A. Harris, C. Z. He, K. K. He, K. L. He, F. H. Heinsius, C. H. Heinz, Y. K. Heng, C. Herold, P. C. Hong, G. Y. Hou, X. T. Hou, Y. R. Hou, Z. L. Hou, H. M. Hu, J. F. Hu, Q. P. Hu, S. L. Hu, T. Hu, Y. Hu, Y. X. Hu, Z. M. Hu, G. S. Huang, K. X. Huang, L. Q. Huang, P. Huang, X. T. Huang, Y. P. Huang, Y. S. Huang, T. Hussain, N. Hüsken, N. in der Wiesche, J. Jackson, Q. Ji, Q. P. Ji, W. Ji, X. B. Ji, X. L. Ji, Y. Y. Ji, L. K. Jia, X. Q. Jia, D. Jiang, H. B. Jiang, P. C. Jiang, S. J. Jiang, X. S. Jiang, Y. Jiang, J. B. Jiao, J. K. Jiao, Z. Jiao, L. C. L. Jin, S. Jin, Y. Jin, M. Q. Jing, X. M. Jing, T. Johansson, S. Kabana, X. L. Kang, X. S. Kang, B. C. Ke, V. Khachatryan, A. Khoukaz, O. B. Kolcu, B. Kopf, L. Kröger, L. Krümmel, Y. Y. Kuang, M. Kuessner, X. Kui, N. Kumar, A. Kupsc, W. Kühn, Q. Lan, W. N. Lan, T. T. Lei, M. Lellmann, T. Lenz, C. Li, C. H. Li, C. K. Li, Chunkai Li, Cong Li, D. M. Li, F. Li, G. Li, H. B. Li, H. J. Li, H. L. Li, H. N. Li, H. P. Li, Hui Li, J. S. Li, J. W. Li, K. Li, K. L. Li, L. J. Li, Lei Li, M. H. Li, M. R. Li, M. T. Li, P. L. Li, P. R. Li, Q. M. Li, Q. X. Li, R. Li, S. Li, S. X. Li, S. Y. Li, Shanshan Li, T. Li, T. Y. Li, W. D. Li, W. G. Li, X. Li, X. H. Li, X. K. Li, X. L. Li, X. Y. Li, X. Z. Li, Y. Li, Y. G. Li, Y. P. Li, Z. H. Li, Z. J. Li, Z. L. Li, Z. X. Li, Z. Y. Li, C. Liang, H. Liang, Y. F. Liang, Y. T. Liang, G. R. Liao, L. B. Liao, M. H. Liao, Y. P. Liao, J. Libby, A. Limphirat, C. C. Lin, D. X. Lin, T. Lin, B. J. Liu, B. X. Liu, C. Liu, C. X. Liu, F. Liu, F. H. Liu, Feng Liu, G. M. Liu, H. Liu, H. B. Liu, H. M. Liu, Huihui Liu, J. B. Liu, J. J. Liu, K. Liu, K. Y. Liu, Ke Liu, Kun Liu, L. Liu, L. C. Liu, Lu Liu, M. H. Liu, P. L. Liu, Q. Liu, S. B. Liu, T. Liu, W. M. Liu, W. T. Liu, X. Liu, X. K. Liu, X. L. Liu, X. P. Liu, X. Y. Liu, Y. Liu, Y. B. Liu, Yi Liu, Z. A. Liu, Z. D. Liu, Z. L. Liu, Z. Q. Liu, Z. Y. Liu, X. C. Lou, H. J. Lu, J. G. Lu, X. L. Lu, Y. Lu, Y. H. Lu, Y. P. Lu, Z. H. Lu, C. L. Luo, J. R. Luo, J. S. Luo, M. X. Luo, T. Luo, X. L. Luo, Z. Y. Lv, X. R. Lyu, Y. F. Lyu, Y. H. Lyu, F. C. Ma, H. L. Ma, Heng Ma, J. L. Ma, L. L. Ma, L. R. Ma, Q. M. Ma, R. Q. Ma, R. Y. Ma, T. Ma, X. T. Ma, X. Y. Ma, Y. M. Ma, F. E. Maas, I. MacKay, M. Maggiora, S. Malde, Q. A. Malik, H. X. Mao, Y. J. Mao, Z. P. Mao, S. Marcello, A. Marshall, F. M. Melendi, Y. H. Meng, Z. X. Meng, G. Mezzadri, H. Miao, T. J. Min, R. E. Mitchell, X. H. Mo, B. Moses, N. Yu. Muchnoi, J. Muskalla, Y. Nefedov, F. Nerling, H. Neuwirth, Z. Ning, S. Nisar, Q. L. Niu, W. D. Niu, Y. Niu, C. Normand, S. L. Olsen, Q. Ouyang, S. Pacetti, X. Pan, Y. Pan, A. Pathak, Y. P. Pei, M. Pelizaeus, G. L. Peng, H. P. Peng, X. J. Peng, Y. Y. Peng, K. Peters, K. Petridis, J. L. Ping, R. G. Ping, S. Plura, V. Prasad, L. P. Pöpping, F. Z. Qi, H. R. Qi, M. Qi, S. Qian, W. B. Qian, C. F. Qiao, J. H. Qiao, J. J. Qin, J. L. Qin, L. Q. Qin, L. Y. Qin, P. B. Qin, X. P. Qin, X. S. Qin, Z. H. Qin, J. F. Qiu, Z. H. Qu, J. Rademacker, C. F. Redmer, A. Rivetti, M. Rolo, G. Rong, S. S. Rong, F. Rosini, Ch. Rosner, M. Q. Ruan, N. Salone, A. Sarantsev, Y. Schelhaas, M. Schernau, K. Schoenning, M. Scodeggio, W. Shan, X. Y. Shan, Z. J. Shang, J. F. Shangguan, L. G. Shao, M. Shao, C. P. Shen, H. F. Shen, W. H. Shen, X. Y. Shen, B. A. Shi, Ch. Y. Shi, H. Shi, J. L. Shi, J. Y. Shi, M. H. Shi, S. Y. Shi, X. Shi, H. L. Song, J. J. Song, M. H. Song, T. Z. Song, W. M. Song, Y. X. Song, Zirong Song, S. Sosio, S. Spataro, S Stansilaus, F. Stieler, M. Stolte, S. S Su, G. B. Sun, G. X. Sun, H. Sun, H. K. Sun, J. F. Sun, K. Sun, L. Sun, R. Sun, S. S. Sun, T. Sun, W. Y. Sun, Y. C. Sun, Y. H. Sun, Y. J. Sun, Y. Z. Sun, Z. Q. Sun, Z. T. Sun, H. Tabaharizato, C. J. Tang, G. Y. Tang, J. Tang, J. J. Tang, L. F. Tang, Y. A. Tang, L. Y. Tao, M. Tat, J. X. Teng, J. Y. Tian, W. H. Tian, Y. Tian, Z. F. Tian, I. Uman, E. van der Smagt, B. Wang, Bin Wang, Bo Wang, C. Wang, Chao Wang, Cong Wang, D. Y. Wang, H. J. Wang, H. R. Wang, J. Wang, J. J. Wang, J. P. Wang, K. Wang, L. L. Wang, L. W. Wang, M. Wang, Mi Wang, N. Y. Wang, S. Wang, Shun Wang, T. Wang, T. J. Wang, W. Wang, W. P. Wang, X. F. Wang, X. L. Wang, X. N. Wang, Xin Wang, Y. Wang, Y. D. Wang, Y. F. Wang, Y. H. Wang, Y. J. Wang, Y. L. Wang, Y. N. Wang, Yanning Wang, Yaqian Wang, Yi Wang, Yuan Wang, Z. Wang, Z. L. Wang, Z. Q. Wang, Z. Y. Wang, Zhi Wang, Ziyi Wang, D. Wei, D. H. Wei, D. J. Wei, H. R. Wei, F. Weidner, S. P. Wen, U. Wiedner, G. Wilkinson, M. Wolke, J. F. Wu, L. H. Wu, L. J. Wu, Lianjie Wu, S. G. Wu, S. M. Wu, X. W. Wu, Z. Wu, H. L. Xia, L. Xia, B. H. Xiang, D. Xiao, G. Y. Xiao, H. Xiao, Y. L. Xiao, Z. J. Xiao, C. Xie, K. J. Xie, Y. Xie, Y. G. Xie, Y. H. Xie, Z. P. Xie, T. Y. Xing, D. B. Xiong, C. J. Xu, G. F. Xu, H. Y. Xu, M. Xu, Q. J. Xu, Q. N. Xu, T. D. Xu, X. P. Xu, Y. Xu, Y. C. Xu, Z. S. Xu, F. Yan, L. Yan, W. B. Yan, W. C. Yan, W. H. Yan, W. P. Yan, X. Q. Yan, Y. Y. Yan, H. J. Yang, H. L. Yang, H. X. Yang, J. H. Yang, R. J. Yang, X. Y. Yang, Y. Yang, Y. H. Yang, Y. M. Yang, Y. Q. Yang, Y. Z. Yang, Youhua Yang, Z. Y. Yang, Z. P. Yao, M. Ye, M. H. Ye, Z. J. Ye, Junhao Yin, Z. Y. You, B. X. Yu, C. X. Yu, G. Yu, J. S. Yu, L. W. Yu, T. Yu, X. D. Yu, Y. C. Yu, Yongchao Yu, C. Z. Yuan, H. Yuan, J. Yuan, Jie Yuan, L. Yuan, M. K. Yuan, S. H. Yuan, Y. Yuan, C. X. Yue, Ying Yue, A. A. Zafar, F. R. Zeng, S. H. Zeng, X. Zeng, Y. J. Zeng, Yujie Zeng, Y. C. Zhai, Y. H. Zhan, B. L. Zhang, B. X. Zhang, D. H. Zhang, G. Y. Zhang, Gengyuan Zhang, H. Zhang, H. C. Zhang, H. H. Zhang, H. Q. Zhang, H. R. Zhang, H. Y. Zhang, Han Zhang, J. Zhang, J. J. Zhang, J. L. Zhang, J. Q. Zhang, J. S. Zhang, J. W. Zhang, J. X. Zhang, J. Y. Zhang, J. Z. Zhang, Jianyu Zhang, Jin Zhang, Jiyuan Zhang, L. M. Zhang, Lei Zhang, N. Zhang, P. Zhang, Q. Zhang, Q. Y. Zhang, Q. Z. Zhang, R. Y. Zhang, S. H. Zhang, S. N. Zhang, Shulei Zhang, X. M. Zhang, X. Y. Zhang, Y. Zhang, Y. T. Zhang, Y. H. Zhang, Y. P. Zhang, Yu Zhang, Z. D. Zhang, Z. H. Zhang, Z. L. Zhang, Z. X. Zhang, Z. Y. Zhang, Zh. Zh. Zhang, Zhilong Zhang, Ziyang Zhang, Ziyu Zhang, G. Zhao, J.-P. Zhao, J. Y. Zhao, J. Z. Zhao, L. Zhao, Lei Zhao, M. G. Zhao, R. P. Zhao, S. J. Zhao, Y. B. Zhao, Y. L. Zhao, Y. P. Zhao, Y. X. Zhao, Z. G. Zhao, A. Zhemchugov, B. Zheng, B. M. Zheng, J. P. Zheng, W. J. Zheng, W. Q. Zheng, X. R. Zheng, Y. H. Zheng, B. Zhong, C. Zhong, H. Zhou, J. Q. Zhou, S. Zhou, X. Zhou, X. K. Zhou, X. R. Zhou, X. Y. Zhou, Y. X. Zhou, Y. Z. Zhou, A. N. Zhu, J. Zhu, K. Zhu, K. J. Zhu, K. S. Zhu, L. X. Zhu, Lin Zhu, S. H. Zhu, T. J. Zhu, W. D. Zhu, W. J. Zhu, W. Z. Zhu, Y. C. Zhu, Z. A. Zhu, X. Y. Zhuang, M. Zhuge, J. H. Zou

High Energy Physics (Phenomenology)

An effective topology-transfer nuisance for Genie-based neutrino-argon semi-inclusive analyses: a methodological proposal with MicroBooNE-constrained diagnostic

Nicolas Viaux

Liquid-argon TPC oscillation analyses increasingly split samples into proton-tagged (Np) and proton-less (0p) topologies at the ~35 MeV tracking threshold, but the standard GENIE Reweight library has no dial that transfers events across this boundary. We propose a single empirical nuisance parameter, $f_{\rm mig}$, that fills this gap as a per-event reweight on nominal GENIE output, implementable without event regeneration. It is presented as a methodological diagnostic: an effective topology-transfer surrogate absorbing an unspecified combination of near-threshold proton mismodelling effects (proton-side FSI, nucleon-momentum distribution, RES $Q^2$ shape, MEC kinematic shape), not a measurement of any single microscopic mechanism. As a reference scale, the position-dependent mean-field energy loss absent from GENIE's cascade is estimated from the $^{40}$Ar density profile to be a few percent, consistent with proton-transparency differences reported between cascade and transport generators on MicroBooNE data. The primary constraint is a direct scan on the MicroBooNE simultaneous CC 0p/Np differential cross-section release with no sector-weight regularisation: $\hat{f}_{\rm mig} = 0.093 \pm 0.024$, $3.8\sigma$ (Wilks) / $3.2\sigma$ (empirical). A supporting NC $\Delta$ radiative sideband fit gives $\hat{f}_{\rm mig} = 0.050^{+0.029}_{-0.022}$, conditional on sector-weight priors; the two datasets share flux/detector systematics and are corroborating rather than independent. Introducing $f_{\rm mig}$ also relieves a compensatory CCRES sector-weight suppression in migration-blind fits. The extracted parameter is best understood as a flux-integrated effective nuisance direction for the MicroBooNE BNB configuration, suitable as a candidate GENIE dial for future LArTPC analyses pending detector-level validation.
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Accelerator Physics

Implementation of a 300 kA Pulsed Power Supply

C.C. Jensen, N. Gurley and H. Pfeffer

The Long Baseline Neutrino Facility (LBNF) will produce the world's most intense neutrino beam. While the magnetic horns are expected to be replaced, the LBNF horn power supply is expected to last the lifetime of the project, 30 years. Three series connected magnetic horns will require a 300kA, 800$\mu$s pulses at a rate of 1.4 pps to focus the beam. Prototyping proved the component choices and designs. Test results for a single cell and the full 32 cell system will be presented.
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Materials Science

AI for Science with GPT-6 Astra: Thermal Design and Electrothermal Analysis of 2D CFET

Min-Hui Kim, Khushi Sharma, Sarah Zhang et al. (+1 more)

Thermal optimization of 2D CFET inverters requires testing structural proposals against their electrical costs. We examine these research tasks using an AI agent workflow within a supplied electrothermal model. At 12 nm, Astra selects a redistributed source-interconnect geometry, while a coordinating agent proposes a substrate-directed heat-removal path. The combined design reduces peak temperature rise by 1.67 K at fixed metal volume and 20 {\mu}W. A subsequent metal-resistance sensitivity gives about 0.6-K inverter cooling alongside a 2% nFET on-current loss. Effective contact-length scaling further shows that lower temperature can accompany higher thermal resistance when current falls. Reproduction identifies agreeing implementations and retains a 104.95-K failure for diagnosis. These results show that an AI scientist workflow can propose thermal structures, test them under common constraints, and quantify their electrical cost.
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All authors Min-Hui Kim, Khushi Sharma, Sarah Zhang, Ye Wang

Quantum Physics

Floquet Theory and Average Hamiltonian Theory Revisited: Equivalence, Convergence and Applications to NMR

Antonia J. Bock, Matthias Ernst and Götz S. Uhrig

An accurate theoretical treatment of periodically driven quantum systems is crucial for various fields in the exact sciences, for instance Nuclear Magnetic Resonance (NMR) spectroscopy. Conventionally, either average Hamiltonian theory or Floquet theory is used to predict or describe experimental outcomes, such as the time evolution or the spectra yielding the information of the sample under study. A detailed analysis of the equivalence of these two approaches with an emphasis on applications in NMR will help to improve the theoretical understanding of NMR experiments. In this work, we identify the Floquet-Magnus expansion as essential to prove the mathematical equivalence of Floquet theory and average Hamiltonian theory. We advocate a calculation scheme which is less prone to algebraic mistakes because explicit integration is avoided. On this basis, we provide the first four orders of both theories. We further examine their applicability to some experiments in NMR. As examples, we investigate the Bloch-Siegert shift and dipolar coupled spin systems under magic-angle spinning. Based on our analysis, we recommend the use of the Floquet-Van Vleck approach including both the effective Hamiltonian and the kick operator. The consistent separation of secular and non-secular contributions appears to be especially advantageous for numerical robustness. Its accuracy is about three times better than the one provided by average Hamiltonian theory despite their formal equivalence. Our findings provide important insights into the theoretical background of Floquet theory and average Hamiltonian theory. This includes the extent of their algebraic and perturbative equivalence, with an emphasis on how these findings are of relevance in the analysis of solid-state NMR experiments.
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High Energy Physics (Phenomenology)

Taking dimuon production in DIS to NNLO precision

Ilkka Helenius, Hannu Paukkunen and Sami Yrjänheikki

We present an updated calculation of dimuon production in neutrino-nucleus collisions - an important constraint of the relatively poorly-known strange-quark distribution - at next-to-next-to-leading (NNLO) order. Compared to the approach usually used in the literature, where one computes inclusive charm production and multiplies the cross section by corrective factors, we instead compute the dimuon production cross section directly using semi-inclusive deep inelastic scattering (SIDIS) and a data-fitted decay function. While inclusive charm production has previously been computed to NNLO, we are using the recently-computed NNLO SIDIS coefficients to calculate the perturbative parts of the entire dimuon production process at NNLO. We find a notable reduction of scale uncertainties at larger momentum-fraction $x$, where the NNLO corrections tend to increase the cross section. At smaller $x$, we find a decrease in the cross section, a behaviour which can be linked to the suppression of the strange sea and which may eventually alleviate the tension observed between dimuon neutrino and LHC heavy-gauge boson data.
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Nuclear Theory

Alpha-Core Breakup in the Strong Decay of \({}_{\Lambda\Lambda}^{6}\mathrm{He}\) to a Deeply Bound \(H\) Dibaryon

Mahboubeh Shahrbaf and Makoto Oka

We investigate the effect of $\alpha$-core breakup on the strong conversion of \({}^{6}_{\Lambda\Lambda}\mathrm{He}\) into a deeply bound \(H\) dibaryon. In addition to the coherent \(H+{}^{4}\mathrm{He}\) channel, we evaluate the open final states \(H+p+{}^{3}\mathrm{H}\), \(H+n+{}^{3}\mathrm{He}\), and \(H+d+d\) using a translationally invariant Gaussian cluster description, including spin-isospin recoupling and full nonrelativistic three-body phase-space integrations. The breakup widths are normalized to Gal's intact-\(\alpha\) result. At \(B_{\Lambda\Lambda}^{H}=176~\mathrm{MeV}\), corresponding to \(m_H\simeq2055~\mathrm{MeV}\), the summed breakup width exceeds the intact-\(\alpha\) width by a factor \(R_{\mathrm{br}}=2.49\times10^{3}\). The resulting inclusive width and lifetime are \(\Gamma_{\mathrm{inc}}=3.87\times10^{-4}~\mathrm{eV}\) and \(\tau_{\mathrm{inc}}=1.70\times10^{-12}~\mathrm{s}\), respectively, compared with \(\tau_{\alpha}=4.25\times10^{-9}~\mathrm{s}\) for the intact-\(\alpha\) channel alone. The mass-dependent calculation shows that the inclusive lifetime crosses the characteristic hypernuclear weak-decay timescale near \(m_H\simeq2020~\mathrm{MeV}\) and increases rapidly as the \(H\) mass decreases. In the representative dark-matter-motivated interval \(1865\leq m_H\leq1885~\mathrm{MeV}\), we obtain \(6.59\times10^{-4}\lesssim\tau_{\mathrm{inc}}\lesssim 6.80\times10^{-3}~\mathrm{s}\), far exceeding the weak-decay timescale. Thus, although core breakup can dominate the inclusive strong width near \(m_H\simeq2055~\mathrm{MeV}\), weakly decaying double-\(\Lambda\) hypernuclei remain compatible, within the present framework, with a deeply bound \(uuddss\) state in the mass range relevant to sexaquark dark matter.
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Quantum Physics

Thouless pumping via discrete jumping of the adiabatic Hamiltonian

Lang Yu, Yihan Wu and Zhen-Yu Wang

Thouless pumping is a celebrated topological effect that enables quantized particle transport and holds promise for applications in quantum technologies. However, the standard adiabatic pumping theory dictate that the Hamiltonian must be varied continuously and slowly throughout the whole pumping process. In this work, we show that Thouless pumping can be realized by using only discrete sampling of the Hamiltonian, removing the conventional constraint of continuous and slow change of control. Specifically, we select particular parameter points of the Hamiltonian for conventional continuous quantum adiabatic evolution, and then apply the Hamiltonian at these parameter points which induces a geodesic evolution for the pseudospin with a given quasimomentum. This realizes an adiabatic evolution for the Thouless pumping according to a necessary and sufficient condition for quantum adiabatic evolution.
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Accelerator Physics

A 20kA $\pm$0.12% Pulsed Power Supply for the PIP-II ORBUMP Injection Dipole Magnets

H. Pfeffer, M. Davidson, D. West et al. (+3 more)

Fermilab has embarked on its next evolution for future neutrino experiments through the Proton Improvement Plan II (PIP-II). The injection system now requires an increase from a 15 Hz to a 20 Hz injection rate with approximately a 30% increase in the field strength from the original Orbital Bump (ORBUMP) dipole magnets in the Booster ring [1]. The four series connected dipoles will require 3 kV, 20 kA, 660 $\mu$s pulses at the aforementioned injection rate with a flatness of $\pm$0.12%. This is achieved through a dual-capacitor pulsed power supply (PPS) comprised of ten parallel cells and must last for 25 years. The supply utilizes high-voltage film caps for the rise and fall portion of the waveform; however, it switches over to a 6 F electrolytic capacitor bank for the flattop portion to meet flatness. The supply utilizes energy recovery to reduce high voltage charging supplies and required power to operate.
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All authors H. Pfeffer, M. Davidson, D. West, S. Garcia-Schiefelbein, G. Lolov, R. Rivera-Colon

Quantum Physics

Large-scale NMR simulation on a trapped-ion quantum computer

Pascal Stadler, Alec Owens, Etienne Granet et al. (+2 more)

Simulating nuclear magnetic resonance (NMR) spectra is a promising application of quantum simulation. Using Quantinuum's System Model H2, a trapped-ion quantum computer, we demonstrate an end-to-end, large-scale digital NMR simulation of a classically challenging benchmark molecule, 1,2-di-tert-butyl-diphosphane. We implement a hardware-efficient reduction of the nuclear-spin Hamiltonian, enabling Trotterized real-time evolution of an effective 21-spin model with tailored error suppression to reduce the effects of device noise. The reconstructed liquid-state proton NMR spectrum agrees with classical reference calculations and reproduces key spectroscopic features that previous quantum hardware demonstrations did not capture. Given the widespread use of NMR in chemical analysis and industrial research, these results advance digital quantum simulation of NMR spectra towards practical quantum utility.
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All authors Pascal Stadler, Alec Owens, Etienne Granet, David Muñoz Ramo, Michael Marthaler

Materials Science

Beyond the Binary Hull: Higher-Order Thermodynamic Stabilization in Inorganic Ternary Compounds

Pravan Omprakash

Stable ternary compounds lie below every competing phase on a conventional convex hull, but this does not reveal whether their stability is inherited from already favorable binaries or created by bringing three elements into one crystal. We define the emergent ternary stabilization energy, delta E3, as the energy by which a stable ternary lies below the complete unary-binary hull at the same composition. Applied to 19,209 Materials Project compounds calculated within the GGA framework, delta E3 has a median of 63.3 meV/atom and spans from nearly binary-degenerate phases to compounds stabilized by several hundred meV/atom. The distribution separates recognizable chemical limits: intermetallics have the smallest median stabilization, single-anion compounds occupy a broad intermediate regime, and polyanion compounds receive the largest gains. Within single anion families, large delta E3 is associated with cation electronegativity contrast, bandgap opening, and reconstruction of coordination, bond geometry, and local neighbour chemistry relative to the actual binary decomposition products. Experimentally linked compounds obtain a median 4.92% of their formation energy from ternary stabilization, compared with 3.53% for theoretical compounds, with the clearest separation in sulphides and selenides. delta E3 therefore provides a compact measure of the thermodynamic value of compositional complexity: low values identify phases whose stability is largely reproducible by binaries, while high values identify compounds that gain substantially from ternary specific electronic and structural organization.
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Quantum Gases

Course on two-dimensional quantum gases

Hélène Perrin

This course on two-dimensional quantum gases, prepared for the São Paulo ICTP-SAIFR IVth School on Light and Cold Atoms, is organized into three lectures. The first introductory lecture addresses Bose-Einstein condensation in an ideal gas, the effect of interactions in the weakly interacting limit, Gross-Pitaevskii equation and its hydrodynamic formulation, as well as superfluidity. The second lecture is devoted to the main features of two-dimensional quantum gases: importance of the interactions, enhanced phase fluctuations and the emergence of a quasi long-range order, superfluidity through the Berezinskii-Kosterlitz-Thouless mechanism, scaling symmetry. The third lecture has taken the form of a seminar on fast rotating quasi two-dimensional Bose gases and thermal melting of the vortex lattice. The slides accompanying these notes can be found on the school website: https://www.ictp-saifr.org/slca2025/.
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Quantum Physics

Probabilistic Error Cancellation for Single-Mode Gottesman-Kitaev-Preskill Codes

Victoria Wadewitz and Alessandro Ciani

In order to solve practical problems on a quantum computer, it is necessary to use fault-tolerant quantum error correction schemes to overcome noise: the errors arising from imperfections in physical components. The Gottesman-Kitaev-Preskill (GKP) code aims at achieving this in a hardware efficient manner by encoding finite-dimensional logical subspaces in the Hilbert space of one or more continuous variable modes. In near term implementations, however, it is not feasible to eliminate errors entirely, so it is natural to also employ alternative error mitigation techniques together with error correction. In this work, we study a quantum error mitigation method known as probabilistic error cancellation in the context of the GKP code. We compare Steane-type and teleportation-based GKP error correction, and calculate the sampling overheads associated with the technique for square and hexagonal GKP codes. We employ the stabilizer subsystem decomposition for GKP codes to obtain an effective logical channel for noisy operations that is used to express the ideal one of a target logical unitary. We consider noise from finite squeezing on the data and the two ancilla modes, needed for error correction, and examine the relationship between the sampling overhead and the noise for different decoding methods. Our results are calculated for single- and two-qubit GKP Clifford gates and one round of error correction, and show the nontrivial combination of error correction and mitigation in continuous variable codes.
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Quantum Gases

Stable three-dimensional lattice solitons in spin-orbit-coupled Bose-Einstein condensates

Liangwei Zeng, Boris A. Malomed, Yaroslav V. Kartashov et al. (+1 more)

We address three-dimensional (3D) solitons maintained by spin-orbit coupling (SOC) in the binary self-interacting Bose-Einstein condensate (BEC) held in the 3D optical lattice (OL). The analysis reveals that the SOC-OL interplay results in the formation of stable full-vortex (FV) soli-tons, built as sets of four density peaks residing in neighboring wells of the lattice potential, with the superimposed global vortical phase, and site-centered semi-vortices (SV), in which the vorticity is present in only one component. The full-vortex solitons, with their specific phase textures, do not exist in a uniform BEC with SOC. Full-vortex and semi-vortex states in the binary self-attractive BEC are stable despite the possibility of the supercritical collapse in the 3D system. Such states also exist, as gap solitons, in the self-repulsive 3D system. In terms of the chemical potential and number of particles, the stability regions of the 3D full-vortex solitons and semi-vortices expand with the increase of the SOC strength and OL depth. The results open the route to the creation of 3D complexes of vorticity-carrying condensates that can be realized with existing experimental techniques.
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All authors Liangwei Zeng, Boris A. Malomed, Yaroslav V. Kartashov, Xing Zhu

High Energy Physics (Theory)

Carrollian Conformal Dynamics and Flat-Space Holography

Simon Pekar

The conformal boundary of asymptotically flat spacetime is null and therefore carries a Carrollian rather than Lorentzian geometry. This changes the relation between symmetry, variational principles and evolution equations in an essential way: unlike a Lorentzian Levi-Civita connection, a torsion-free Carrollian connection compatible with the conformal structure contains genuine independent data. We develop a metric-affine formulation of conformal dynamics that keeps track of these connection degrees of freedom through hypermomenta. Local Carroll boosts, rotations, Weyl transformations and diffeomorphisms then imply a set of covariant evolution equations. We apply this framework to Einstein gravity in four-dimensional asymptotically flat spacetimes. Penrose's conformal compactification identifies null infinity as a conformal Carrollian manifold; the undetermined transverse symmetric part of its compatible connection is the asymptotic Bondi shear. After fixing a Bondi-van der Burg-Metzner-Sachs (BMS) frame and identifying the Carrollian momenta and hypermomenta with the Bondi data, the general Carrollian evolution equations reproduce the standard evolution equations for the mass and angular-momentum aspects. The result provides a boundary-intrinsic derivation of the gravitational evolution equations and a geometric realization of radiative degrees of freedom in flat-space holography. This is a proceedings contribution to the "Athens Workshop in Theoretical Physics: 10th Anniversary", held at the National and Kapodistrian University of Athens on December 17-19 2025.
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Strongly Correlated Electrons

La substitution studies on the heavy-fermion superconductor CeRh$_2$As$_2$

Sushma Lakshmi Ravi Sankar, Manuel Brando, Jochen Wosnitza et al. (+1 more)

CeRh$_2$As$_2$ has been receiving considerable attention due to its unusual two-phase superconductivity. The superconducting (SC) phase appears at $T_{\mathrm{c}}$ = 0.35 K in an ordered state (phase I) of the Ce-4$f$ moments, which develops below $T_{\mathrm{0}}$ = 0.55 K. The microscopic nature of phase I has not been fully established yet. We report a single-crystal study of the effect of La substitution on these low-temperature phases in Ce$_{1-\textit{x}}$La$_\textit{x}$Rh$_2$As$_2$ up to $x$ = 0.1. The lattice parameters increase monotonically with $x$, corresponding to an effective negative pressure of approximately -0.3 GPa for $x$ = 0.1. While the Ce$^{3+}$ local valence state and the non-Fermi-liquid behavior are preserved, the resistivity coherence maximum $T^{*}_{\mathrm{max}}$ $\approx$ 45 K in the pristine sample shifts to lower temperatures with increasing $x$, indicating a suppression of the Kondo energy scale upon lattice expansion. On the other hand, both $T_{\mathrm{c}}$ and $T_{\mathrm{0}}$ are rapidly suppressed to below 0.1 K for $x$ $>$ 0.05. Notably, such a rapid decrease of $T_{\mathrm{c}}$ under moderate negative pressure is unexpected, but is rather consistent with substitution-induced disorder effect which leads to strong pair breaking in unconventional superconductors. The observed fragility of phase I under both pressure and disorder may imply its itinerant origin.
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All authors Sushma Lakshmi Ravi Sankar, Manuel Brando, Jochen Wosnitza, Seunghyun Khim

General Relativity and Quantum Cosmology

Pseudospectrum of Braneworld Perturbations

Hai-Long Jia, Wen-Di Guo, Yun-Tao Gu et al. (+1 more)

Pseudospectral analysis provides a powerful way to probe the spectral stability of non-self-adjoint operators and has been widely used in black hole physics, but its application to braneworld scenarios has not yet been explored. In this work, we apply this method to tensor gravitational perturbations in a representative scalar-field-generated thick brane background. To the best of our knowledge, we provide the first hyperboloidal formulation of braneworld perturbations and propose a height-function gauge adapted to the warped geometry. This construction converts the outgoing boundary conditions of quasinormal modes into regularity conditions at finite compactified boundaries and recasts the perturbation equation as a first-order system generated by a non-self-adjoint hyperboloidal evolution operator. With the corresponding energy norm, we compute the condition numbers and pseudospectra of the localized graviton zero mode and the quasinormal-mode spectrum. We find that the condition numbers grow rapidly along the overtone sequence and that the corresponding pseudospectral contours develop broad, connected structures in the high-overtone region. These results show a strongly mode-dependent spectral sensitivity: among the damped modes analyzed, the higher overtones are less robust than the fundamental mode. The zero mode also has a larger condition number than the fundamental mode, indicating stronger local first-order sensitivity. These diagnostics characterize sensitivity to generic norm-bounded operator perturbations. Relating that sensitivity to a specific braneworld deformation requires the corresponding self-consistent perturbation constraints.
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All authors Hai-Long Jia, Wen-Di Guo, Yun-Tao Gu, Yu-Xiao Liu

Mathematical Physics · Cross-listed from math.PR

On the Integrated Density of States of Fractional Random Schrödinger Operators

Peter Kern and Leonard Pleschberger

We proof the existence of the Integrated Density of States (IDS) for fractional random Schrödinger operators with Gaussian potential based on the theory of isotropic $\alpha$-stable Lévy processes. Further we show that the IDS exhibits Lifshitz tails and determine its asymptotics at the right end of the spectrum. Isotropic$\alpha$-stable Lévy processes are self-similar but not continuous. Thus self-similarity is a fundamental concept for these quantum operators.
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Superconductivity

Interplay of dimerization and quasiperiodicity in the superconducting proximity effect of a one-dimensional hybrid ring

Sourav Karmakar and Santanu K. Maiti

Recent studies of the superconducting proximity effect in quasicrystalline and topological systems have opened up a new research direction for exploring how quasiperiodicity and topology influence proximity induced superconductivity. In this work, we investigate spatial variation of the proximity induced pairing amplitude in a hybrid ring composed of a spin singlet superconductor and a normal region described by three different lattice models using the self-consistent Bogoliubov-de Gennes formalism. We first consider the normal region described by the diagonal Aubry-André-Harper (AAH) model. Increasing the quasiperiodic potential enhances spatial fluctuations in the induced order parameter, while progressively suppressing its magnitude in the normal region. Beyond the localization transition, proximity-induced pairing is strongly diminished due to the localized nature of the underlying electronic states. The normal region is then modeled by the Su-Schrieffer-Heeger (SSH) chain to investigate the effect of hopping dimerization. Weak dimerization introduces oscillatory modulations in the induced pairing that extend deep into the normal region, whereas strong dimerization confines these oscillations and significantly reduces the penetration of superconducting correlations. Finally, we study the combined SSH-AAH model to explore the interplay between the dimerized hopping and quasiperiodicity. The results show that the SSH dimerization determines the oscillatory behavior and penetration of the induced pairing, while the AAH potential enhances spatial inhomogeneity and further reduces its magnitude. Together, these two effects provide a versatile means of controlling proximity-induced superconductivity in quasiperiodic hybrid systems.
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Materials Science

Development of a Physics-Informed Neural Framework, MEOWN, for Rapid Prediction of Muon Stopping Sites in Crystalline Materials, for understanding Quantum Magnet employing Muon Spectroscopy

A. Pandey, K. Sharma, S. Ghosh et al. (+2 more)

Muon-spin rotation/relaxation is one of the most powerful microscopic probes for understanding magnetic order, spin dynamics, superconductivity, and complex magnetic phases in emerging quantum materials. Quantitative interpretation depends critically on the accurate identification of the muon stopping site, a problem traditionally addressed using density functional theory-based structural relaxation. However, conventional DFT approaches are computationally demanding, time-consuming, and require extensive calculations. Here, we develop MEOWN (Muon Engine for Optimized Weighted Networks), a machine-learning-based, physics-informed computational framework that combines a Polarizable Unperturbed Electrostatic Potential (P-UEP) model with machine-learning-guided optimization and symmetry-driven relaxation to predict energetically favorable muon stopping sites in crystalline solids. MEOWN explicitly incorporates electrostatic interactions, electronic screening, polarization effects, and zero-point motion into the learning workflow, providing physically interpretable predictions with substantially reduced computational cost while maintaining physical consistency and scientific rigor. To validate the framework, we investigated several well-established benchmark materials, including MnSi, CoF2, CaF2, LiF, and NaF. The predicted muon stopping sites and dipolar fields are in close agreement with previously reported DFT+mu results, demonstrating the reliability and transferability of the approach across chemically diverse systems. Notably, MEOWN predicts the equilibrium muon stopping site within a few minutes, offering a significant speedup over conventional DFT-based calculations. This manuscript presents the theoretical foundations, computational methodology, and validation of MEOWN as a general-purpose software for rapid and reliable muon stopping-site prediction in crystalline materials.
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All authors A. Pandey, K. Sharma, S. Ghosh, G. Roy, T. Basu

Computational Physics

Adding slow magnetoacoustic mode to the HLL-type multi-state approximate Riemann solution

Fan Zhang, Stefaan Poedts and Andrea Lani

Multi-state HLL-type approximate Riemann solutions of ideal magnetohydrodynamics (MHD) typically assume that the medium within the Riemann fan is incompressible, and thus the slow magnetoacoustic mode cannot be included in their space-time wave configurations for the intermediate states. We propose a new strategy to design multi-state HLL-type solutions, allowing for the medium within the Riemann fan to be compressible. In particular, for the complete seven-wave configuration of the MHD Riemann problem, we estimate the slow magnetoacoustic speeds and a longitudinal flow speed between the slow modes, whose compressibility is estimated based on the relations between fast, Alfvén, and slow speeds. Then, following the conservation laws and Rankine-Hugoniot jump relations across the fast, Alfvén, and slow waves, we calculate all the intermediate states within the Riemann fan. Moreover, we discuss the solutions when certain wave modes degenerate, ensuring well-posedness and smooth transitions between complete and degenerate wave configurations. Numerical simulations using a Finite Volume solver show that the proposed approximate Riemann solution is less diffusive than the classic HLLD scheme, particularly for slow mode waves. For example, in a 1D test case with a strong longitudinal magnetic field, the new scheme needs one order of magnitude fewer grid cells compared to the classic HLLD scheme to resolve all wave modes.
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Statistical Mechanics

Trajectory Statistics Govern Mechanical Power Transfer in Active Baths

Chul-Ung Woo, Jiwon Choi and Heiko Rieger

The mechanical response of a moving probe in an active bath reflects both the dynamics of the bath and how the probe couples to it. For a probe moving at velocity $\mathbf V$ and interacting weakly with an ideal active bath, we show that the trajectory statistics of a free bath particle determine a density response from which the bath force on the probe follows. The probe-particle interaction determines how this response is weighted over wave vector $\mathbf q$, while the probe motion selects frequencies $\omega_{\mathbf q}=\mathbf q\cdot \mathbf V$. This trajectory-response relation separates the bath dynamics from the wave-vector weighting, so neither the stationary state nor force correlations need to be recalculated for each probe interaction and velocity. Applying this relation to active-particle models, we prove that positive power transfer is excluded for active Ornstein–Uhlenbeck particles in all dimensions and for complete-reset run-and-tumble particles in $d\geq2$, while one-dimensional run-and-tumble particles and two-dimensional active Brownian particles possess modes that can transfer positive mechanical power. For a given probe, this response predicts drag reversal, spontaneous probe motion, and motion-induced density distortions, all in quantitative agreement with simulations. Varying the probe geometry changes how the same bath response is weighted, thereby selecting different moving states. Beyond the leading weak-probe, ideal-bath limit, higher orders in probe strength involve multi-interval trajectory statistics, while finite-density corrections involve interacting-particle dynamics. Our results connect the trajectory statistics of active bath particles to the mechanical response of a passive probe, providing a route to predict probe response from single-particle trajectory statistics measured in the absence of the probe.
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Solar and Stellar Astrophysics

Stellar age is not disk age

M. Kuffmeier, A. Winter, A. Kuznetsova et al. (+2 more)

Disk fractions in star-forming clusters decline with stellar age, and are routinely read as the lifetime distribution of primordial protoplanetary disks. We argue that this reading is not warranted, because late infall can replenish or reform disks after collapse. To formalize this, we model the disk fraction as a superposition of primordial and environmentally replenished components, with region-to-region dispersion in the supply rate. Disk fractions cannot distinguish a long-lived disk from a short-lived one that is repeatedly replenished. In Sco–Cen both reproduce the data, the replenished model marginally better. Stellar age therefore need not equal disk age, and stars can host successive disk generations with distinct mass, orientation, and chemistry. A key test is whether regions of the same stellar age show a genuine spread in disk fractions, as environmental variation in the replenishment supply predicts.
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All authors M. Kuffmeier, A. Winter, A. Kuznetsova, M. Vioque, A. Gupta

Quantum Physics

Constant sized support state distillation with qubit recycling

Victor Barizien

In order to circumvent that no universal set of gates can be achieved on a given quantum error-correcting codes, additional gates can be performed through magic state injection. This however requires to have access to high fidelity magic state, which can be obtained by the distillation of low quality states to fewer higher quality ones. In this paper, we provide a family of distillation protocols able to produce diagonal states at every level of the Clifford hierarchy. This family is obtained recursively using code doubling techniques and leveraging qubit recycling, the fact that some idle qubits of the protocols can be measured and re-used. At a given level of the Clifford hierarchy, we show that the protocols we derive can be performed at arbitrary high distance on a fix number of logical qubits. This family recovers many known efficient protocols, and uncovers new ones, such as a $111 \to 1$ protocol for $|T\rangle$ state distillation at distance $7$, which are the most compact in term of volume. Finally, we discuss possible extension of this framework for distillation protocols producing more than one output state.
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High Energy Physics (Phenomenology)

Radiative decays of the predicted P-wave $D\bar{D}^*$ molecular state: The $0^{-+}$ case

Qi Wu, Ming-Qi Cui, Zi-Li Yue et al. (+3 more)

In the present work, we study the radiative decays of the $P$-wave $D\bar{D}^*$ molecular state $G_0$ with $I^G(J^{PC})=0^+(0^{-+})$ using a phenomenological Lagrangian approach. The molecular coupling is fixed by the compositeness condition with a Gaussian form factor. The partial widths for $G_0\to \gamma\gamma$, $\gamma J/\psi$, $\gamma \psi(2S)$, $\gamma h_c$, $\gamma \rho$, and $\gamma \omega$ are evaluated. Our results show that the two-photon and $\gamma h_c$ channels are highly suppressed, while $\gamma J/\psi$, $\gamma \psi(2S)$, and $\gamma \rho$ are of the order of a few keV, and $\gamma \omega$ reaches several tens of keV, making it the dominant radiative mode. The ratios $\Gamma(G_0 \to \gamma \psi(2S))/\Gamma(G_0 \to \gamma J/\psi)$ and $\Gamma(G_0 \to \gamma \omega)/\Gamma(G_0 \to \gamma \rho)$ are predicted to be $1-2.6$ and $3.4-5.4$, respectively, with mild parameter dependence. We also compare with hadronic decays and find that the total radiative decay width is lower than the hadronic decay widths by about one order of magnitude. We propose searching for $G_0$ in the sequential decay $Y(4230)\to \gamma G_0 \to \gamma\omega J/\psi$, which is accessible to further experimental measurements by the BESIII, Belle II and LHCb Collaborations.
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All authors Qi Wu, Ming-Qi Cui, Zi-Li Yue, Dian-Yong Chen, Shi-Dong Liu, Gang Li

Quantum Physics

Beyond the ETH envelope: exact two-resolvent fluctuation structure, projected microscopic closure, and rigid versus nonperturbative sectors

Zhiqiang Huang

Eigenstate thermalization fixes the smooth energy-resolved envelope of few-body observables but not the microscopic overlap statistics that realize it. In the multi-resolvent hierarchy, this missing information appears in a two-resolvent fluctuation sector. We solve that sector exactly in a tractable benchmark, random free fermions, obtaining a non-Porter-Thomas intensity hierarchy, a structured channel-distance covariance, and an exact overlap kernel that closes the two-resolvent covariance. We then reconstruct the same sector without using its exact solution: a projected self-consistency scheme fixes the irreducible vertex through independently computable projections, while unconstrained residuals identify the sectors missed by a minimal ansatz and are completed exactly by a finite-size Weingarten evaluation, without fitting. For interacting deformations, we prove a model-independent moment identity showing that the deep-plane coefficients are fixed by Hamiltonian-moment covariances. This yields an exact rigidity law: pair-hopping interactions freeze the sector, dense perturbations add only an isotropic layer, and density-density interactions produce an explicit polynomial deformation in channel geometry. By contrast, the bulk sector requires the interacting eigenstate-overlap kernel and exhibits a logarithmically divergent perturbative response. The fluctuation sector therefore splits into a rigid moment-determined part and an intrinsically nonperturbative eigenstate-resolved part.
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Astrophysics of Galaxies

How Small is Large Enough? Determining Minimal Cluster Sizes for Molecule Adsorption on Interstellar Amorphous Ice

Erik C. Neyts, Christopher King, Irina Grubova et al. (+1 more)

Binding energies of molecules on ice mantles are important to understand the evolution of molecular complexity in molecular clouds. They are often computed using density functional theory (DFT) calculations, typically on either small amorphous ice clusters or crystalline slabs. Since these calculations require an accurate description of the electronic structure, hybrid functionals with dispersion corrections, basis set superposition error corrections and zero point energy corrections are typically employed. This, however, comes at a high computational cost, so most often small ice clusters are considered, frequently containing no more than twenty water molecules or so. While several recent studies have explored binding energy distributions, the effect of finite cluster size remains insufficiently quantified. To address this gap, we perform DFT calculations using six different functionals, on ice clusters containing 10 to 100 H2O molecules, separating the direct electronic effect of cluster truncation from the geometry-relaxation effects. As probe molecules, we use CO, CO2 and NH3. These calculations demonstrate that, irrespective of the molecule and functional used, interaction energies only start to converge from thirty to forty water molecules onwards. The dispersion energy flattens out earlier, whereas induction and polarisation effects require larger clusters to stabilise, particularly at structurally confined (cavity) sites. We conclude that ice cluster sizes of at least 30-40 water molecules are needed to obtain reliable binding energies, and that cluster size is as important as the choice of the functional.
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All authors Erik C. Neyts, Christopher King, Irina Grubova, Tobe Vorsselmans

Quantum Physics

Thermodynamic Uncertainty of Work in Time-Dependently Driven Open Quantum Systems

Chulan Kwon

We derive a thermodynamic uncertainty relation for work in an open quantum system driven by a time-dependent protocol and subject to repeated projective energy measurements. The protocol is represented by a sequence of protocol quenches separated by finite-time Lindblad evolution, so that work is accumulated at the quenches while dissipation occurs between them. The resulting work statistics obey the Gallavotti-Cohen symmetry to give rise to the Crooks and Jarzynski fluctuation relations. By perturbing the dissipative dynamics and combining the Cramér–Rao inequality with the quantum Fisher information, we obtain $\mathrm{Var}\,W/[\tau\partial_\tau\langle W\rangle]^2\ge 1/F\ge\max(1/A,2/E)$, where $\langle W\rangle$ is the work expectation value, $\mathrm{Var}\,W$ is the variance of work, $F$ is the Fisher information, $A$ is the dynamical activity, $E$ is the dimensionless entropy production, and $\tau$ is the switching time interval between quenches. The two thermodynamic bounds follow from two independent perturbations that generate the same response of the work statistics. We illustrate the relation for a dissipative two-level system under square-wave and sinusoidal driving and show that the tighter thermodynamic bound can depend on the driving protocol and switching time scale.
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Biological Physics

Limits of Inferring Parametric Response from Single-Condition Trajectories inStochastic Reaction Networks

Quentin Thommen

Even exact knowledge of the Markov generator at one environmental condition does not determine how that generator changes with the environment unless additional reaction-structure information is supplied. We establish this non-identifiability for mass-action reaction networks driven by a chemostatted species. Distinct chemical embeddings can share the same generator and path law at a reference concentration u0 while differing in how the chemostat enters individual reaction channels. Changing integer chemostat reactant molecularities and rescaling the corresponding kinetic constants preserves all propensities at u0 . This ambiguity already occurs for low-molecularity elementary reactions: a one-species birth–death example has identical path measures at the reference condition but dimensionless stationary sensitivities one and zero. Single-condition data can therefore determine the observed Markov dynamics at u0 without determining their parametric response. As an illustration of the complementary role of prior chemical structure, we also show that a known stoichiometric integral coordinate imposes a conditional zero-frequency identity within the linear-noise approximation.
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