Quantifying the Accuracy of Density Functionals on Transition Metal Bulk and Surface Properties-Reference-Cited by-同舟云学术

Quantifying the Accuracy of Density Functionals on Transition Metal Bulk and Surface Properties

Published:2023-11-09 Issue:22 Volume:19 Page:8285-8292
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Vázquez-Parga David¹,Fernández-Martínez Andrea¹,Viñes Francesc¹^ORCID

Affiliation:

1. Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/ Martí i Franquès 1, 08028 Barcelona, Spain

Funder

Agencia Estatal de Investigaci?n

Ag?ncia de Gesti? d'Ajuts Universitaris i de Recerca

European Cooperation in Science and Technology

Instituci? Catalana de Recerca i Estudis Avan?ats

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00612

Reference29 articles.

1. Jacob’s ladder of density functional approximations for the exchange-correlation energy

2. Exact-exchange-based quasiparticle calculations

3. Density functional theory is straying from the path toward the exact functional

4. Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals

5. Jacob’s Ladder as Sketched by Escher: Assessing the Performance of Broadly Used Density Functionals on Transition Metal Surface Properties

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