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

阿肯色州大学的Peter Pulay和华盛顿州立大学的Michel Dupuis获得了理论与计算化学项目的一项奖励，以开发在两个目前困难的研究领域中扩展电子结构方法适用性的方法。 他们正在开发算法，以减少基于量子/分子力学（QM/MM）蒙特卡罗或分子动力学自由能计算的从头计算的计算成本电子嵌入在介质（溶剂或蛋白质基质）的几个数量级。此外，他们正在研究一种方法，在精确的量子计算中，用平面波取代电子密度扩散部分的原子中心基函数。这些科学家发明的软件和算法已经被社区广泛采用。Pulay和Dupuis正在通过图形计算机模拟开发计算机建模的教育可能性。这些想法是在一个为期三周的课程正在实施的本科生在几个学院和大学，包括一个历史上的黑人大学。

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.