Monte Carlo implementation of density-functional theory

K. Putteneers; F. Brosens

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Monte Carlo implementation of density-functional theory

机译：蒙特卡罗密度泛函理论的实现

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摘要

We propose a conceptually easy and relatively straigthforward numerical method for calculating the ground-state properties of many-particle systems based on the Hohenberg-Kohn theorems. In this "density-functional Monte Carlo" method a direct numerical minimization of the energy functional is performed by a Monte Carlo algorithm in which the density is simulated by a distribution of Bernoulli walkers. The total number of particles is conserved by construction, unlike for other implementations of density-functional theory. The feasibility of the method is illustrated by applying it to a nanoshell.

机译：我们提出了一种基于Hohenberg-Kohn定理的概念上简单且相对简单的数值方法，用于计算多粒子系统的基态性质。在这种“密度函数蒙特卡罗”方法中，通过蒙特卡罗算法对能量函数进行直接的数值最小化，其中通过伯努利沃克分布模拟密度。通过构造可以保留粒子的总数，这与密度泛函理论的其他实现方式不同。通过将其应用于纳米壳来说明该方法的可行性。

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来源
《Physical review》 |2012年第8期|085115.1-085115.5|共5页
作者
K. Putteneers; F. Brosens;
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作者单位

Theory of Quantum and Complex Systems, Universiteit Antwerpen, Universiteitsplein 1, 2610 Wilrijk, Antwerpen, Belgium;

Theory of Quantum and Complex Systems, Universiteit Antwerpen, Universiteitsplein 1, 2610 Wilrijk, Antwerpen, Belgium;

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正文语种 eng
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density functional theory, local density approximation, gradient and other corrections; quantum monte carlo methods; theories and models of many-electron systems;

机译：密度泛函理论;局部密度近似;梯度和其他校正;量子蒙特卡洛方法;多电子系统的理论和模型;

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Monte Carlo implementation of density-functional theory

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