U.S.-Brazil Cooperative Research: Theoretical Studies of the Electronic Structure of Molecules

该奖项支持由加州大学伯克利分校的William Lester和位于里约热内卢的巴西物理研究中心CBPF的Carlton Taft在理论分子化学方面进行的合作研究。这项工作将涉及分子的电子结构、成键和其他性质的理论研究。系统将从两类分子中选择，这两类分子是当前研究的重点。它们是范德华络合物和金属团簇。加州大学伯克利分校的小组开创了量子蒙特卡罗方法的发展，并在从头计算和多组态Hartree-Fock(HF)计算以及组态相互作用方法方面拥有丰富的经验，适用于中小型系统。巴西的研究小组通常专注于使用多次散射(x射线)、哈特里-福克(Hartree-Fock)和广义价键方法的较大系统。每个小组各自的经验和专长显然是相辅相成的。这次合作将为两个小组提供互惠互利的研究体验。

This award supports cooperative research in theoretical molecular chemistry to be conducted by William Lester of the University of California at Berkeley and Carlton Taft of CBPF, the Brazilian Center for Physics Research in Rio de Janeiro. The work will involve theoretical studies of the electronic structure, bonding and other properties of molecules. Systems will be selected from two classes of molecules that are the focus of much current research. These are van der Waals complexes and metallic clusters. The UC Berkeley group has pioneered the development of the quantum Monte Carlo method and has considerable experience with both ab initio and multiconfiguration Hartree-Fock (HF) calculations as well as configuration interaction methods for small and modest-size systems. The Brazilian group focuses typically on larger systems using multiple scattering (x- rays), Hartree-Fock and generalized valence-bond methods. The respective experience and expertise of each group clearly complements the other. The collaboration will provide a mutually beneficial research experience for both groups.