Low-Order Scaling Quasiparticle Self-Consistent GW for Molecules.

ABSTRACT: Low-order scaling GW implementations for molecules are usually restricted to approximations with diagonal self-energy. Here, we present an all-electron implementation of quasiparticle self-consistent GW for molecular systems. We use an efficient algorithm for the evaluation of the self-energy in imaginary time, from which a static non-local exchange-correlation potential is calculated via analytical continuation. By using a direct inversion of iterative subspace method, fast and stable convergence is achieved for almost all molecules in the GW100 database. Exceptions are systems which are associated with a breakdown of the single quasiparticle picture in the valence region. The implementation is proven to be starting point independent and good agreement of QP energies with other codes is o

SUBMITTER: Forster A 

PROVIDER: S-EPMC8446457 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature