Deep Variational Free Energy Calculation of Hydrogen Hugoniot
Zihang Li and Hao Xie and Xinyang Dong and Lei Wang
我们开发了一个深度变异自由能框架,以计算热致密物质区域中氢的状态方程。 该方法使用三个深生成模型对有限温度下氢核和电子的变异密度矩阵进行参数化:一个表示经典原子核的玻尔兹曼分布的正态流模型,一个模拟激发态电子分布的自回归变压器,以及一个排列等变量流模型,该模型为Hartree-Fock轨道中的电子构建回流坐标。 通过联合优化三个神经网络以最小化变异自由能,我们获得了致密氢的状态方程和相关热力学特性。 我们将我们的结果与氘Hugoniot曲线上的其他理论和实验结果进行比较,旨在解决现有的差异。 计算的结果为温暖致密物质区域的氘提供了宝贵的基准。
We develop a deep variational free energy framework to compute the equation of state of hydrogen in the warm dense matter region. This method parameterizes the variational density matrix of hydrogen nuclei and electrons at finite temperature using three deep generative models: a normalizing flow model that represents the Boltzmann distribution of the classical nuclei, an autoregressive transformer that models the distribution of electrons in excited states, and a permutational equivariant flow m...