Multigrid Methods for Simulation of Complex Materials

复杂材料模拟的多重网格方法

• 批准号: 9632309
• 负责人: Thomas Beck
• 金额: $ 18.92万
• 依托单位: University of Cincinnati Main Campus
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-08-15 至 1998-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9632309&HistoricalAwards=false
• 关键词: Multigrid; Methods; Simulation; Complex; Materials

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.

辛辛那提大学的托马斯·贝克 (Thomas Beck) 获得理论和计算化学项目的资助，继续从事使用多重网格方法模拟复杂材料的工作。 Beck 将继续开发多重网格方法来求解密度泛函理论的 Kohn-Sham 方程和泊松静电方程。 新算法将被开发用于大规模并行计算机，例如 Cray T3D。 一旦开发出这些方法，将在小分子和周期性晶格系统上进行测试计算，以便与现有的从头计算和平面波计算直接进行比较。 应用包括：1) 涉及金表面上硫化合物的化学结合的计算； 2）蒙特卡罗模拟，用于计算无法进行实验的高压下氢和氢/氦等离子体的热力学信息。 在分子水平上理解化学过程需要量子处理来准确描述复杂凝聚相环境中发生的化学键和重排。 用于研究这些过程的现有算法受到此类计算固有困难和方法的缩放特性的限制。 贝克所追求的多重网格方法由于其严格的线性缩放能力和计算灵活性，为更传统的电子结构方法提供了有前途的替代方案。