arXiv 1205.65032012-05-29cond-mat.stat-mech

电子能量泛函：基态路径积分量子Monte Carlo中的Levy-Lieb原理

Electronic Energy Functionals: Levy-Lieb principle within the Ground State Path Integral Quantum Monte Carlo

Luigi Delle Site, Luca M. Ghiringhelli, David Ceperley

摘要：

我们提出了一个理论/计算协议的基础上使用的基态（GS）的路径积分（PI）量子蒙特卡罗（QMC）的动力学和库仑能量密度的计算系统的$N$相互作用的电子在外部电位。这个想法是基于推导的能量密度通过$N-1$ -条件概率密度的框架内的Levy-Lieb约束搜索原则。在密度泛函理论（DFT）的范围内的能量泛函的发展的后果进行了讨论。我们还提出了超越能量密度的可能性，并将这一想法扩展到一个计算程序，其中的$N-1$条件概率是一个隐式的功能的电子密度，独立于外部电位。原则上，这样的过程为任何系统的能量泛函的{ \it on-the-fly}确定铺平了道路。

英文摘要：

We propose a theoretical/computational protocol based on the use of the Ground State (GS) Path Integral (PI) Quantum Monte Carlo (QMC) for the calculation of the kinetic and Coulomb energy density for a system of $N$ interacting electrons in an external potential. The idea is based on the derivation of the energy densities via the $N-1$-conditional probability density within the framework of the Levy-Lieb constrained search principle. The consequences for the development of energy functionals within the context of Density Functional Theory (DFT) are discussed. We propose also the possibility of going beyond the energy densities and extend this idea to a computational procedure where the $N-1$-conditional probability is an implicit functional of the electron density, independently from the external potential. In principle, such a procedure paves the way for an {\it on-the-fly} determination of the energy functional for any system.

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摘要：

英文摘要：

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