Stochastic Effective Core Potentials, toward Efficient Quantum Monte Carlo Simulations of Molecules with Large Atomic Numbers.
Stochastic Effective Core Potentials, toward Efficient Quantum Monte Carlo Simulations of Molecules with Large Atomic Numbers.
复制标题
随机有效核心势，实现大原子序数分子的高效量子蒙特卡罗模拟
DOI：
10.1021/acs.jctc.0c01069
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发表时间：
2021
影响因子：
5.5
通讯作者：
Assaraf
中科院分区：
文献类型：
--
作者：
Assaraf
我们提出了一种蒙特卡罗方法，利用核心区域在分子中是物理独立的，几乎消除了它们对数值代价的贡献。该方法相当于通过对具有独立人行道的核心区域进行有效子采样来实时计算有效的核心势。芯区中的波动的去除还使得价区中的动态能够使用具有两个时间步长的过程来加速。作为电子总数N的函数，数值开销O（N）与总体标度O（N3）相比可以忽略不计（由于行列式的评估）。测试提出了原子，烷烃链，硅簇。我们报告的参数的方法从原子到分子的可转移性，使校准仅使用单个原子。这些测试显示，在一个和两个数量级之间的largeN的数值效率的增益。
We propose a Monte Carlo method which exploits that core regions are physically independent in a molecule to almost remove their contribution to the numerical cost. The method is tantamount to computing an effective core potential on the fly, by efficiently subsampling the core regions with independent sidewalks. The removal of fluctuations in the core region enables also the dynamic in the valence region to be accelerated using a process with two time steps. As a function of the total number of electronsNthe numerical overheadO(N) is negligible in comparison to the overall scalingO(N3) (due to the evaluation of determinants). Tests are presented on atoms, alkane chains, and clusters of silicons. We report a transferability of the parameters of the method from atoms to molecules, enabling a calibration using only single atoms. These tests display a gain in numerical efficiency between one and two orders of magnitude for largeN.
DOI：
--
发表时间：
2015
期刊：
影响因子：
--
作者：
J. Krogel;J. A. Santana;P. Kent;F. Reboredo
通讯作者：
F. Reboredo
选定构型相互作用和扩散蒙特卡罗赝势对激发能的影响
影响因子：
2.3
作者：
A. Scemama;M. Caffarel;A. Benali;D. Jacquemin;Pierre‐François Loos
通讯作者：
Pierre‐François Loos