论文标题
用于分子系统的杂交辅助场量子蒙特卡洛
Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems
论文作者
论文摘要
我们提出了一种量子蒙特卡洛方法，以解决电子接地状态的基态多体Schrodinger方程。该方法结合了各种蒙特卡洛的优化和辅助场量子蒙特卡洛的传播，从而大大减轻了符号问题。在应用于分子系统中，我们获得了由动态或静态电子相关主导的配置的高度准确的结果。
We propose a quantum Monte Carlo approach to solve the ground state many-body Schrodinger equation for the electronic ground state. The method combines optimization from variational Monte Carlo and propagation from auxiliary field quantum Monte Carlo, in a way that significantly alleviates the sign problem. In application to molecular systems, we obtain highly accurate results for configurations dominated by either dynamic or static electronic correlation.
