Monte Carlo Methods for Atoms and Molecules

在化学系物理化学项目的这个项目中，将进行计算，以帮助增加对原子和分子内电子相互作用的理解。由于这项工作，将有可能计算原子和分子的某些物理性质，如键解离能或电子谱。量子蒙特卡罗技术将用于计算分子和重原子的基态能量，并研究分子氢和氟原子之间的反应。所提出的技术包括格林函数和变分蒙特卡罗方法，并有望在这些系统中产生高度精确的电子相关效应处理。特别令人感兴趣的是包含回流相关性，它使局部电流守恒条件得到满足。

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.