SGER: Model Chemistry Based on Electron Geminals

南卡罗来纳州大学的Vitaly Rassolov得到了理论和计算化学计划的支持，以开发一种基于强正交电子双子的新量子化学范式，并测试其对化学应用的适用性。 与大多数现代量子化学方法的核心单电子函数相比，孪态概念由相关的双电子函数组成。 如果被证明是准确的，由于相对于系统大小的有利计算缩放，双子模型将对键断裂，反应物种和过渡金属的理论研究产生广泛的影响。这个探索性研究小额资助（SGER）支持化合物和反应的理论建模中的高风险/高影响研究。 我们的目标是开发一种新的，计算上有利的方法，将准确地预测化学性质的重要理解反应性和键合。

Vitaly Rassolov of the University of South Carolina is supported by the Theoretical and Computational Chemistry Program to develop a new quantum chemistry paradigm based on strongly orthogonal electron geminals, and to test its suitability for chemistry-oriented applications. The geminal concept consists of a correlated two-electron function, in contrast to the one-electron function that is central to most modern quantum chemistry methods. If proven accurate, the geminal model will have a broad impact on theoretical studies of bond-breaking, reactive species, and transition metals due to favorable computational scaling with respect to system size.This Small Grant for Exploratory Research (SGER) supports high risk/high impact research in the theoretical modeling of chemical compounds and reactions. The goal is to develop a novel, computationally advantageous method that will accurately predict chemical properties important in understanding reactivity and bonding.