Lipparini Filippo
Dipartimento di Chimica e Chimica Industriale , Università di Pisa , Via G. Moruzzi 13 , 56124 Pisa , Italy.
J Chem Theory Comput. 2019 Aug 13;15(8):4312-4317. doi: 10.1021/acs.jctc.9b00585. Epub 2019 Jul 30.
A general framework to treat polarizable embedding schemes in the context of QM/MM calculations is presented. Such a framework is completely general, as it allows in principle one to treat any electrostatic distribution and polarization model with minimal modifications and achieves linear scaling in computational cost and memory requirements. The performances and scaling of the new implementation are demonstrated with benchmark calculations on water clusters including up to 1146240 atoms.
本文提出了一种在量子力学/分子力学（QM/MM）计算中处理可极化嵌入方案的通用框架。这样的框架是完全通用的，因为原则上它允许人们以最少的修改来处理任何静电分布和极化模型，并在计算成本和内存需求方面实现线性缩放。通过对包含多达1146240个原子的水团簇进行基准计算，展示了新实现方法的性能和缩放比例。
