Monte Carlo Methods for Atoms and Molecules

在化学部物理化学计划的这个项目中，将进行计算以帮助增加对原子和分子中电子相互作用的理解。作为这项工作的结果，将有可能计算原子和分子的某些物理性质，如键离解能或电子光谱。量子蒙特卡罗方法将被用来计算分子和重原子的基态能量，并研究分子氢与氟原子的反应。所提出的技术包括格林函数和变分蒙特卡罗方法，有望对这些系统中的电子关联效应产生高精度的处理。特别令人感兴趣的是包含了回流相关性，这使得当地目前的守恒条件得以满足。

In this project in the Physical Chemistry Program of the Chemistry Division, calculations will be performed to help increase the understanding of electron interactions within atoms and molecules. As a result of this work it will be possible to calculate certain physical properties of atoms and molecules, such as bond dissociation energies or electronic spectra. Quantum Monte Carlo techniques will be used to compute the ground state energies of molecules and heavy atoms and to study the reaction between molecular hydrogen and fluorine atom. The proposed techniques include both the Green's function and variational Monte Carlo approaches and are expected to yield highly accurate treatments of the electron correlation effects in these systems. Of particular interest is the inclusion of backflow correlations which enables local current conservation conditions to be satisfied.