平衡密度矩阵的高斯分解
Gaussian resolutions for equilibrium density matrices
摘要：
提出了一种计算一般多维量子问题平衡密度矩阵rho（T）的高斯分解方法。应用于“虚时间”薛定谔方程的变分原理提供了高斯方程的运动方程，其分辨率为rho（T），由其宽度矩阵、中心和比例因子描述，所有这些都被视为动力学变量。该方法是计算非常便宜，具有良好的缩放与系统的大小，是令人惊讶的准确在很宽的温度范围内，即使是涉及量子隧穿的情况下。公司的对称性约束，如反射或粒子统计，也进行了讨论。
英文摘要：
A Gaussian resolution method for the computation of equilibrium density matrices rho(T) for a general multidimensional quantum problem is presented. The variational principle applied to the ``imaginary time'' Schroedinger equation provides the equations of motion for Gaussians in a resolution of rho(T) described by their width matrix, center and scale factor, all treated as dynamical variables. The method is computationally very inexpensive, has favorable scaling with the system size and is surprisingly accurate in a wide temperature range, even for cases involving quantum tunneling. Incorporation of symmetry constraints, such as reflection or particle statistics, is also discussed.
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