Minimum principles and level splitting in quantum Monte Carlo excitation energies: Application to diamond

被引：37

作者：

Towler, MD ^{[1
]}

Hood, RQ ^{[1
]}

Needs, RJ ^{[1
]}

机构：

[1] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England

来源：

PHYSICAL REVIEW B | 2000年 / 62卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.62.2330

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A diffusion and variational quantum Monte Carlo (DMC and VMC) study of excitation energies in diamond is reported. Good agreement is found between the DMC results and results from the GW approximation and, where available, with experiment. A group theoretical analysis is provided of the level splittings arising from the use of arbitrary degenerate single-particle orbitals in the construction of ground- and excited-state determinants. The results an discussed in light of the recently demonstrated variational theorems for excited states in the DMC: study.

引用

页码：2330 / 2337

页数：8

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