Minimum principles and level splitting in quantum Monte Carlo excitation energies: Application to diamond
Minimum principles and level splitting in quantum Monte Carlo excitation energies: Application to diamond
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量子蒙特卡罗激发能中的最低原理和能级分裂：在金刚石中的应用
DOI：
10.1103/physrevb.62.2330
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发表时间：
2000
影响因子：
3.7
通讯作者：
R. Needs
中科院分区：
文献类型：
--
作者：
M. Towler;R. Q. Hood;R. Needs
报道了用扩散和变分量子蒙特卡罗(DMC和VMC)方法研究金刚石中的激发能。结果表明，DMC计算结果与近似计算结果吻合较好，如有可能，也与实验结果吻合较好。对在构造基态行列式和激发态行列式中使用任意简并单粒子轨道引起的能级分裂进行了群论分析。根据最近在DMC研究中证明的关于激发态的变分定理讨论了这些结果。
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 $\mathrm{GW}$ 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 are discussed in light of the recently demonstrated variational theorems for excited states in the DMC study.