Umari Paolo
Dipartimento di Fisica e Astronomia, Università di Padova, Padova I-35131, Italy.
CNR-IOM Democritos, Istituto Officina dei Materiali, Consiglio Nazionale delle Ricerchei, Trieste I-34149, Italy.
J Phys Chem A. 2022 Jun 2;126(21):3384-3391. doi: 10.1021/acs.jpca.2c01328. Epub 2022 May 18.
We present a GW approach that is based on the evaluation of the linear response of the actions of the and operators. In this way we avoid sums over empty one-particle orbitals and do not have to explicitly develop the screened Coulomb interaction on a dedicated basis. For a given orbital, the self-energy is found by summing terms relative to a set of points in the real-space simulation cell. This permits us to easily control the ratio of the accuracy to the computational cost. A trivial parallelization strategy allows strong linear scaling up to tens of thousands of computing cores.
我们提出了一种基于对和算符作用的线性响应进行评估的GW方法。通过这种方式,我们避免了对空单粒子轨道的求和,并且不必在专用基组上明确构建屏蔽库仑相互作用。对于给定的轨道,通过对实空间模拟单元中一组点的相关项求和来找到自能。这使我们能够轻松控制精度与计算成本的比率。一种简单的并行化策略允许在多达数万个计算核心上实现强大的线性扩展。