Extending the limit of LR-TDDFT on two different approaches: Numerical algorithms and new Sunway heterogeneous supercomputer
- 4 May 2024
- journal article
- research article
- Published by Elsevier in Parallel Computing
- Vol. 120
Abstract
No abstract availableKeywords
Funding Information
- National Natural Science Foundation of China
- Chinese Academy of Sciences
- Laoshan Laboratory
This publication has 35 references indexed in Scilit:
- Accelerating Linear-Response Time-Dependent Hybrid Density Functional Theory with Low-Rank Decomposition Techniques in the Plane-Wave BasisJournal of Chemical Theory and Computation, 2022
- Accelerating Excitation Energy Computation in Molecules and Solids within Linear-Response Time-Dependent Density Functional Theory via Interpolative Separable Density Fitting DecompositionJournal of Chemical Theory and Computation, 2020
- Cubic scaling algorithms for RPA correlation using interpolative separable density fittingJournal of Computational Physics, 2017
- Adaptively Compressed Exchange Operator for Large-Scale Hybrid Density Functional Calculations with Applications to the Adsorption of Water on SiliceneJournal of Chemical Theory and Computation, 2017
- Solvent Effects on Electronic Excitations of an Organic ChromophoreJournal of Chemical Theory and Computation, 2016
- Simulating Third-Order Nonlinear Optical Properties Using Damped Cubic Response Theory within Time-Dependent Density Functional TheoryJournal of Chemical Theory and Computation, 2016
- Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling costJournal of Computational Physics, 2015
- NWChem: A comprehensive and scalable open-source solution for large scale molecular simulationsComputer Physics Communications, 2010
- Finite lifetime effects on the polarizability within time-dependent density-functional theoryThe Journal of Chemical Physics, 2005
- The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matricesJournal of Computational Physics, 1975