电子-核尖点修正方案用于相对论零阶正则逼近量子蒙特卡罗方法。
Electron-nucleus cusp correction scheme for the relativistic zeroth-order regular approximation quantum Monte Carlo method.
机构信息
Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan.
出版信息
J Chem Phys. 2010 May 7;132(17):174108. doi: 10.1063/1.3418557.
A cusp correction scheme for the relativistic zeroth-order regular approximation (ZORA) quantum Monte Carlo method is proposed by extending the nonrelativistic cusp correction scheme of Ma et al. [J. Chem. Phys. 122, 224322 (2005)]. In this scheme, molecular orbitals that appear in Slater-Jastrow type wave functions are replaced with the exponential-type correction functions within a correction radius. Analysis of the behavior of the ZORA local energy in electron-nucleus collisions reveals that the Kato's cusp condition is not applicable to the ZORA QMC method. The divergence of the electron-nucleus Coulomb potential term in the ZORA local energy is remedied by adding a new logarithmic correction term. This method is shown to be useful for improving the numerical stability of the ZORA-QMC calculations using both Gaussian and Slater basis functions.
提出了一种用于相对论零阶正则逼近（ZORA）量子蒙特卡罗方法的顶角修正方案，该方案通过扩展 Ma 等人的非相对论顶角修正方案[J. Chem. Phys. 122, 224322（2005）]。在该方案中，在修正半径内用指数型修正函数替换出现在 Slater-Jastrow 型波函数中的分子轨道。对电子-核碰撞中 ZORA 局域能量行为的分析表明，Kato 的顶角条件不适用于 ZORA QMC 方法。通过添加新的对数修正项来修正 ZORA 局域能量中电子-核库仑势项的发散。该方法对于使用高斯和 Slater 基函数提高 ZORA-QMC 计算的数值稳定性是有用的。
Zotero 插件