Variational density matrix method for warm, condensed matter: application to dense hydrogen
Variational density matrix method for warm, condensed matter: application to dense hydrogen
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热凝聚态物质的变分密度矩阵法：在稠密氢中的应用
DOI：
10.1103/physreve.61.3470
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发表时间：
1999
期刊：
影响因子：
--
通讯作者：
E. L. Pollock
中科院分区：
文献类型：
--
作者：
B. Militzer;E. L. Pollock
介绍了优化热密度矩阵的变分原理。作为第一个应用，变分多体密度矩阵被写为单体密度矩阵的行列式，这些单体密度矩阵由高斯近似，平均值、宽度和振幅作为变分参数。该方法被示出为粒子在外场问题，氢分子和致密的氢分子，解离，和等离子体制度进行了描述。结构和热力学性质（能量，状态方程和冲击Hugoniot）。
A variational principle for optimizing thermal density matrices is introduced. As a first application, the variational many-body density matrix is written as a determinant of one-body density matrices, which are approximated by Gaussians with the mean, width, and amplitude as variational parameters. The method is illustrated for the particle in an external field problem, the hydrogen molecule and dense hydrogen where the molecular, the dissociated, and the plasma regime are described. Structural and thermodynamic properties (energy, equation of state, and shock Hugoniot) are presented.