The quantum Monte Carlo method
The quantum Monte Carlo method
复制标题
量子蒙特卡罗方法
DOI：
10.1002/pssb.200642125
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发表时间：
2006
期刊：
影响因子：
--
通讯作者：
M. Towler
中科院分区：
文献类型：
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作者：
M. Towler
在执行需要高精度的计算电子结构计算时，量子蒙特卡罗是密度泛函理论的重要补充替代方案。该方法对于探测真实原子、分子和固体的电子结构具有许多吸引人的特点。特别是，它是一种真正的多体理论，具有对电子关联的自然而明确的描述，可以提供一致、高精度的结果，同时表现出计算成本随系统尺寸的有利（三次或更好）缩放。本文旨在对量子蒙特卡罗的一些相关方面进行简要且希望易于理解的回顾，并概述我们在剑桥计算机代码“CASINO”中实施它的概述 [1, 2]。 （© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA，魏因海姆）
Quantum Monte Carlo is an important and complementary alternative to density functional theory when performing computational electronic structure calculations in which high accuracy is required. The method has many attractive features for probing the electronic structure of real atoms, molecules and solids. In particular, it is a genuine many‐body theory with a natural and explicit description of electron correlation which gives consistent, highly‐accurate results while at the same time exhibiting favourable (cubic or better) scaling of computational cost with system size. This article is intended to provide a brief and hopefully accessible review of some relevant aspects of quantum Monte Carlo together with an outline of our implementation of it in the Cambridge computer code ‘CASINO’ [1, 2]. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)