Ultrafast Monte Carlo Simulation of Molecules with Electronic Embedding, and Novel Basis Sets for Intermolecular Interactions

点击翻译按钮获取中文摘要

Peter Pulay of the University of Arkansas and Michel Dupuis of Washington State University are supported by an award from the Theoretical and Computational Chemistry program to develop methods that extend the current limits of applicability of electronic structure methods in two currently difficult research areas. They are developing algorithms to reduce the computational cost of ab initio based QM/MM (quantum/molecular mechanics) Monte Carlo or molecular dynamics free energy calculations of molecules electronically embedded in a medium (solvent or protein matrix) by several orders of magnitude. Additionally, they are working on a method that replaces atom-centered basis functions for the diffuse part of the electron density by plane waves in accurate quantum calculations. Software and algorithms originated by these scientists have become widely adopted by the community. Pulay and Dupuis are exploiting the educational possibilities of computer modeling through graphical computer simulations. These ideas are implemented in a three week course being presented to undergraduates at several colleges and universities including an Historically Black University.