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  • Efficient exact exchange using Wannier functions and other related developments in planewave-pseudopotential implementation of RT-TDDFT
Title: Efficient exact exchange using Wannier functions and other related developments in planewave-pseudopotential implementation of RT-TDDFT
The plane-wave pseudopotential (PW-PP) formalism is widely used for the first-principles electronic structure calculation of extended periodic systems. The PW-PP approach has also been adapted for real-time time-dependent density functional theory (RT-TDDFT) to investigate time-dependent electronic dynamical phenomena. In this work, we detail recent advances in the PW-PP formalism for RT-TDDFT, particularly how maximally localized Wannier functions (MLWFs) are used to accelerate simulations using the exact exchange. We also discuss several related developments, including an anti-Hermitian correction for the time-dependent MLWFs (TD-MLWFs) when a time-dependent electric field is applied, the refinement procedure for TD-MLWFs, comparison of the velocity and length gauge approaches for applying an electric field, and elimination of long-range electrostatic interaction, as well as usage of a complex absorbing potential for modeling isolated systems when using the PW-PP formalism.  more » « less
Award ID(s):
2209858 1954894
PAR ID:
10535257
Author(s) / Creator(s):
; ; ; ; ;
Publisher / Repository:
American Institute of Physics
Date Published:
Journal Name:
The Journal of Chemical Physics
Volume:
161
Issue:
2
ISSN:
0021-9606
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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