Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid TDDFT Calculations
arxiv(2024)
摘要
We extend our recently developed sparse-stochastic fragmented exchange
formalism for ground-state hybrid DFT (ngH-DFT) to calculate absorption spectra
within linear-response time-dependent Generalized Kohn-Sham DFT (LR-GKS-TDDFT),
for systems consisting of thousands of valence electrons within a
grid-based/plane-wave representation. A mixed
deterministic/fragmented-stochastic compression of the exchange kernel, here
using long-range explicit exchange functionals, provides an efficient method
for accurate optical spectra. Both real-time propagation as well
frequency-resolved Casida-equation-type approaches for spectra are presented,
and the method is applied to large molecular dyes.
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