Monte Carlo Methods for Atoms and Molecules

原子和分子的蒙特卡罗方法

• 批准号: 9015337
• 负责人: Kevin Schmidt
• 金额: $ 36.3万
• 依托单位: Arizona State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1990
• 资助国家: 美国
• 起止时间: 1990-12-01 至 1995-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9015337&HistoricalAwards=false
• 关键词: Monte; Carlo; Methods; Atoms; Molecules

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.

在化学系物理化学项目的这个项目中，将进行计算以帮助加深对原子和分子内电子相互作用的理解。 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，例如键解离能或电子光谱。 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，预计将对这些系统中的电子相关效应产生高精度的处理。 特别令人感兴趣的是包含回流相关性，这使得局部电流守恒条件得到满足。