Toward Efficient GW Calculations Using Numerical Atomic Orbitals: Benchmarking and Application to Molecular Dynamics Simulations
Author:
Affiliation:
1. Donostia International Physics Center, Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián, Spain
2. Centro de Física de Materiales, Centro Mixto CSIC-UPV/EHU, Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián, Spain
Funder
European Regional Development Fund
Ministerio de Econom?a y Competitividad
Eusko Jaurlaritza
Euskampus
Donostia International Physics Center
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00436
Reference152 articles.
1. Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening
2. First-principlesGWcalculations for DNA and RNA nucleobases
3. GW100: Benchmarking G0W0 for Molecular Systems
4. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods
5. Stochastic GW Calculations for Molecules
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