QM/MM METHODS FOR CRYSTALLINE DEFECTS. PART 1: LOCALITY OF THE TIGHT BINDING MODEL
QM/MM METHODS FOR CRYSTALLINE DEFECTS. PART 1: LOCALITY OF THE TIGHT BINDING MODEL
复制标题
DOI：
10.1137/15m1022628
复制
发表时间：
2016-01-01
影响因子：
1.6
通讯作者：
Ortner, Christoph
中科院分区：
文献类型：
--
作者：
Chen, Huajie;Ortner, Christoph
紧密结合模型是一种用于分子建模和模拟的最小电子结构模型。我们表明，对于有限温度模型，该模型中的总能量可以分解为位置能量，即每个原子位置对其环境的影响呈指数衰减的贡献。该结果为QM/MM耦合方案的严格分析奠定了基础。
The tight binding model is a minimal electronic structure model for molecular modeling and simulation. We show that for a finite temperature model, the total energy in this model can be decomposed into site energies, that is, into contributions from each atomic site whose influence on their environment decays exponentially. This result lays the foundation for a rigorous analysis of QM/MM coupling schemes.