Electronic Structure of Water from Koopmans-Compliant Functionals-Reference-Cited by-同舟云学术

Electronic Structure of Water from Koopmans-Compliant Functionals

Published:2021-06-17 Issue:7 Volume:17 Page:3923-3930
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

de Almeida James Moraes¹²^ORCID,Nguyen Ngoc Linh²,Colonna Nicola³⁴^ORCID,Chen Wei⁵^ORCID,Rodrigues Miranda Caetano⁶^ORCID,Pasquarello Alfredo⁷^ORCID,Marzari Nicola²^ORCID

Affiliation:

1. Universidade Federal do ABC, Centro de Ciências Naturais e Humanas, Santo André, 09210-580 SP, Brazil

2. Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

3. Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institute, CH-5232 Villigen-PSI, Switzerland

4. National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

5. Institute of Condensed Matter and Nanoscience, Université Catholique de Louvain, B-1348 Louvain-la-Neuve, Belgium

6. Instituto de Física, Universidade de São Paulo, São Paulo, 05508-090 SP, Brazil

7. Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00063

Reference87 articles.

1. Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II

2. Nuclear Quantum Effects in Water