Work

GW with hybrid functionals for large molecular systems

Year: 2024

Type: article

Abstract: A low-cost approach for stochastically sampling static exchange during time-dependent Hartree-Fock-type propagation is presented. This enables the use of an excellent hybrid density functional theory (DFT) starting point for stochastic GW quasiparticle energy calculations. Generalized Kohn-Sham molecular orbitals and energies, rather than those of a local-DFT calculation, are used for building the Green function and effective Coulomb interaction. The use of an optimally tuned hybrid diminishes the starting point dependency in one-shot stochastic GW, effectively avoiding the need for self-consistent GW iterations.

Source: The Journal of Chemical Physics

DOI: 10.1063/5.0219839

Authors: Tucker Allen, Minh Nguyen, Daniel Neuhauser

Institution: University of California, Los Angeles

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: U.S. Department of Energy, Office of Science, Office of Advanced Cyberinfrastructure, Advanced Scientific Computing Research

Awards: REAL-TIME DYNAMICS OF DRIVEN CORRELATED ELECTRONS IN QUANTUM MATERIALS, REAL-TIME DYNAMICS OF DRIVEN CORRELATED ELECTRONS IN QUANTUM MATERIALS, G4846749590