Linear Weak Scalability of Density Functional Theory Calculations without Imposing Electron Localization.

ABSTRACT: Linear scaling density functional theory (DFT) approaches to the electronic structure of materials are often based on the tendency of electrons to localize in large atomic and molecular systems. However, in many cases of actual interest, such as semiconductor nanocrystals, system sizes can reach a substantial extension before significant electron localization sets in, causing a considerable deviation from linear scaling. Herein, we address this class of systems by developing a massively parallel DFT approach which does not rely on electron localization and is formally quadratic scaling yet enables highly efficient linear wall-time complexity in the weak scalability regime. The method extends from the stochastic DFT approach described in Fabian et al. ( WIRES: Comp. Mol. Sci. 2019, e

SUBMITTER: Fabian MD 

PROVIDER: S-EPMC9009081 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature