论文标题
改进的Walker种群控制以进行完整配置互动量子蒙特卡洛
Improved walker population control for full configuration interaction quantum Monte Carlo
论文作者
论文摘要
完全配置相互作用量子蒙特卡洛(FCIQMC)是找到量子多体汉密尔顿的基态的随机方法。它基于希尔伯特(Hilbert)空间中步行者种群的动态演变,该步道在许多迭代中对基态配置向量进行了采样。在这里,我们提出了Booth等人Walker人口控制的原始协议的修改。 JCP 131,054106(2009)为了在预定义的平均步行者数字上实现平衡,并避免步行者号码超过冲动。 Walker种群的动力学由嘈杂的阻尼谐波振荡器描述,并由两个参数分别负责阻尼和强迫,建议为此进行合理的值。我们进一步介绍了人口增长见证人,可用于检测与克服FCIQMC标志问题有关的歼灭高原。展示了新的人口控制程序的功能,例如精确的步行者数量控制和快速平衡。发现基态能量的偏移估计器的标准误差以及种群控制偏置的标准误差不受种群控制程序或其参数的影响。对步行者号码的改进控制,从而进行记忆消耗是自动化FCIQMC计算所需的理想功能,并且需要对现有代码进行最小的修改。
Full configuration interaction quantum Monte Carlo (FCIQMC) is a stochastic approach for finding the ground state of a quantum many-body Hamiltonian. It is based on the dynamical evolution of a walker population in Hilbert space, which samples the ground state configuration vector over many iterations. Here we present a modification of the original protocol for walker population control of Booth et al. JCP 131, 054106 (2009) in order to achieve equilibration at a pre-defined average walker number and to avoid walker number overshoots. The dynamics of the walker population is described by a noisy damped harmonic oscillator and controlled by two parameters responsible for damping and forcing, respectively, for which reasonable values are suggested. We further introduce a population growth witness that can be used to detect annihilation plateaus related to overcoming the FCIQMC sign problem. Features of the new population control procedure such as precise walker number control and fast equilibration are demonstrated. The standard error of the shift estimator for the ground state energy as well as the population control bias are found to be unaffected by the population control procedure or its parameters. The improved control of the walker number, and thereby memory consumption, is a desirable feature required for automating FCIQMC calculations and requires minimal modifications to existing code.