Accelerating Linear-Response Time-Dependent Hybrid Density Functional Theory with Low-Rank Decomposition Techniques in the Plane-Wave Basis
Author:
Affiliation:
1. Hefei National Laboratory, University of Science and Technology of China, Hefei230088, China
2. Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui230026, China
Funder
National Natural Science Foundation of China
Anhui Initiative in Quantum Information Technologies
Innovation Program for Quantum Science and Technology
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00763
Reference64 articles.
1. Time-Dependent Density Functional Response Theory for Molecules
2. An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
3. Adiabatic time-dependent density functional methods for excited state properties
4. Time-dependent density-functional theory for molecules and molecular solids
5. Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance
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