Grant for Exploratory Research - Monte Carlo-Gaussian Importance Sampling Evaluation of Real Time Feynman Path Integrals

理论与计算化学专业 化学部支持Donald Kouri教授的研究 在休斯顿大学研究量子力学的新方法 动力学计算 这是一个合作项目， 爱荷华州州立大学的大卫·霍夫曼教授， 也得到了该司的支持。 费曼路径 用积分法代替传统的计算方法， 矩阵乘积、特征值和逆矩阵， 系统规模迅速。 采用高斯重要性抽样 在蒙特卡罗积分中产生可管理的方差。 目标是使完全量子力学治疗成为可能 比以前可能的更大尺寸的散射系统。 %%% 量子力学分析的数值精确方法 化学反应过去仅限于 含有不超过三个原子，其中至少一个必须 是氢。 这个项目正在测试一个新的计算 一种有望实现这种计算的技术 在更大的系统上，更一般地说，可以用于研究 其他量子力学碰撞过程。

The Theoretical and Computational Chemistry Program in the Chemistry Division is supporting research by Prof. Donald Kouri at the University of Houston on a new approach to quantum dynamics calculations. This is a collaborative project with Prof. David Hoffman of Iowa State University whose effort is also being supported by the Division. The Feynman path integral method is used to replace the customary calculation of matrix products, eigenvalues, and inverses which scale very rapidly with system size. Gaussian importance sampling is used to produce a manageable variance in the Monte Carlo integral. The goal is to make possible fully quantum mechanical treatment of scattering systems of a larger size than previously possible. %%% Numerically exact quantum mechanical methods of analyzing chemical reactions have in the past been limited to systems containing no more than three atoms, at least one of which must be hydrogen. This project is testing a new computational technique which offers promise of permitting such calculations on larger systems and, more generally, can be used in studying other quantum mechanical collisional processes.