Multigrid Methods for Simulation of Complex Materials

辛辛那提大学的托马斯贝克的研究经费来自 理论和计算化学计划，继续他的工作， 使用多重网格方法模拟复杂材料。 贝克 他将继续发展多重网格方法， 密度泛函理论的Kohn-Sham方程和Poisson方程 静电方程 新的算法将被开发用于 大规模并行计算机，如克雷T3 D。 一旦这些方法 将在小分子上进行测试计算 和周期晶格系统直接与现有的AB initio和平面波计算。 应用包括：1） 含硫化合物与金的化学结合计算 表面;和2）蒙特卡罗模拟计算热力学 在高压下氢和氢/氦等离子体中信息不 可供实验。 在分子水平上理解化学过程需要 量子处理，以准确地描述化学键， 重排发生在复杂的凝聚相环境中。 研究这些过程的现有算法受到以下两个方面的限制： 由于这种计算中固有的困难以及 方法的属性。 贝克所采用的多重网格方法 为传统的电子结构提供了有前途的替代品 由于其严格的线性缩放能力， 计算灵活性。

Thomas Beck, University of Cincinnati, is funded by a grant from the Theoretical and Computational Chemistry Program to continue his work in the use of multigrid methods for simulations of complex materials. Beck will continue his development of multigrid methods for solving the Kohn-Sham equations of density functional theory and the Poisson electrostatic equation. New algorithms will be developed for use on massively parallel computers such as the Cray T3D. Once the methods have been developed test computations will be carried out on small molecules and periodic lattice systems for direct comparison with existing ab initio and plane wave computations. Applications include: 1) calculations involving the chemical binding of sulfur compounds on gold surfaces; and 2) Monte Carlo simulations to compute thermodynamic information in hydrogen and hydrogen/helium plasmas at high pressures not available to experiment. Understanding chemical processes at the molecular level requires a quantum treatment to accurately describe chemical bonds and rearrangements occuring in complex condensed phase environments. Existing algorithms for studying these processes have been limited both by the inherent difficulties in such calculations and by the scaling properties of the methods. The multigrid methods being pursued by Beck offer promising alternatives to more traditional electronic structure approaches due to their rigorous linear scaling capabilities and computational flexibility.