The calculation of transport properties in quantum liquids using the maximum entropy numerical analytic continuation method: Application to liquid para-hydrogen

机译：最大熵数值解析连续法计算量子液体中的传输性质：在液态对氢中的应用

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We present a method based on augmenting an exact relation between a frequency-dependent diffusion constant and the imaginary time velocity autocorrelation function, combined with the maximum entropy numerical analytic continuation approach to study transport properties in quantum liquids. The method is applied to the case of liquid para-hydrogen at two thermodynamic state points: a liquid near the triple point and a high-temperature liquid. Good agreement for the self-diffusion constant and for the real-time velocity autocorrelation function is obtained in comparison to experimental measurements and other theoretical predictions. Improvement of the methodology and future applications are discussed.

机译：我们提出了一种方法，该方法基于增强频率相关的扩散常数和虚时速度自相关函数之间的精确关系，并结合最大熵数值解析连续方法来研究量子液体中的传输性质。该方法适用于处于两个热力学状态点的液态对氢的情况：三点附近的液体和高温液体。与实验测量值和其他理论预测相比，自扩散常数和实时速度自相关函数具有良好的一致性。讨论了方法的改进和未来的应用。

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期刊名称 Proceedings of the National Academy of Sciences of the United States of America
作者
Eran Rabani; David R. Reichman; Goran Krilov; Bruce J. Berne;
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年(卷),期 2002(99),3
年度 2002
页码 1129–1133
总页数 5
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1. Analytic continuation average spectrum method for transport in quantum liquids [J] . Kletenik-Edelman O, Rabani E, Reichman DR Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature . 2010,第1a3期

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2. Real time quantum correlation functions. II. Maximum entropy numerical analytic continuation of path integral Monte Carlo and centroid molecular dynamics data [J] . Goran Krilov, B. J. Berne The Journal of Chemical Physics . 1999,第20期

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3. ON THE CALCULATION OF DYNAMICAL PROPERTIES OF SOLVATED ELECTRONS BY MAXIMUM ENTROPY ANALYTIC CONTINUATION OF PATH INTEGRAL MONTE CARLO DATA [J] . Gallicchio E., Berne BJ. The Journal of Chemical Physics . 1996,第16期

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4. Advanced non-polarizable force field for ionic liquids based on first-principles DFT calculation: development and the applications to transport properties [C] . Yoshiki ISHII, Ryosuke ISHIZUKA, Nobuyuki MATUBAYASI 日本化学会春季年会講演予稿集 . 2018

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5. Quantum dynamics in condensed phases by maximum entropy analytic continuation of Euclidean time path integrals. [D] . Gallicchio, Emilio. 1996

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6. Calculation of Five Thermodynamic Molecular Descriptors by Means of a General Computer Algorithm Based on the Group-Additivity Method: Standard Enthalpies of Vaporization Sublimation and Solvation and Entropy of Fusion of Ordinary Organic Molecules and Total Phase-Change Entropy of Liquid Crystals [O] . Rudolf Naef, William E. Acree Jr. 2017

机译：利用基于群可加法的通用计算机算法计算五个热力学分子描述词：汽化升华和溶剂化的标准焓普通有机分子的融合熵和液晶的总相变熵
7. The calculation of transport properties in quantum liquids using the maximum entropy numerical analytic continuation method: Application to liquid para-hydrogen [O] . Rabani, Eran, Reichman, David R., Krilov, Goran, 2002

机译：最大熵数值解析连续法计算量子液体中的传输性质：在液态对氢中的应用
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The calculation of transport properties in quantum liquids using the maximum entropy numerical analytic continuation method: Application to liquid para-hydrogen

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