Parallel Computation of Surrogate Models for Potential Energy Surfaces

摘要：

In this paper we describe a parallel algorithm for generating interpolatory approximations to molecular potential energy surfaces. We show how that algorithm can be applied to efficiently model a transition from a stable ground state, to an excited state, and finally to a different stable ground state.

作者: David Mokrauer C. T. Kelley Alexei Bykhovski

作者单位: Mathematics Department North Carolina State University Raleigh, NC 27695 Department of Electrical and Computer Engineering North Carolina State University Raleigh, NC 27695

会议类型: 国际会议

会议名称: 第九届分布式计算及其应用国际学术研讨会

会议地点: 香港

会议语种:英文

页码: 1-4

在线出版日期: 2010-08-12（万方平台首次上网日期，不代表论文的发表时间）