Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid TDDFT Calculations

Autor:	Sereda, Mykola, Allen, Tucker, Bradbury, Nadine C., Ibrahim, Khaled Z., Neuhauser, Daniel
Rok vydání:	2024
Předmět:	Physics - Chemical Physics
Druh dokumentu:	Working Paper
Popis:	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. Comment: 22 pages, 4 figures. First two authors are equal contributors to this work and designated as co-first authors
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2402.16217 Zobrazit plný text záznamu View this record from Arxiv