Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?-Reference-Cited by-同舟云学术

Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?

Published:2024-04-03 Issue:8 Volume:20 Page:3144-3153
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Sitkiewicz Sebastian P.¹²,Ferradás Rubén R.¹,Ramos-Cordoba Eloy¹³⁴⁵^ORCID,Zaleśny Robert⁶^ORCID,Matito Eduard¹⁴^ORCID,Luis Josep M.⁷^ORCID

Affiliation:

1. Donostia International Physics Center (DIPC), Donostia 20018, Euskadi, Spain

2. Wrocław Centre for Networking and Supercomputing, Wrocław University of Science and Technology, Wyb. Wyspiańskiego 27, Wrocław PL-50370, Poland

3. Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia, Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, P.K. 1072, Donostia 20080, Euskadi, Spain

4. Ikerbasque Foundation for Science, Plaza Euskadi 5, Bilbao 48009, Euskadi, Spain

5. Institute for Advanced Chemistry of Catalonia (IQAC), CSIC, Jordi Girona 18-26, Barcelona 08034, Spain

6. Faculty of Chemistry, Wrocław University of Science and Technology, Wyb. Wyspiańskiego 27, Wrocław PL-50370, Poland

7. Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Girona 17003, Catalonia, Spain

Funder

Agencia Estatal de Investigaci?n

European Regional Development Fund

Narodowe Centrum Nauki

Eusko Jaurlaritza

Donostia International Physics Center

Generalitat de Catalunya

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01339

Reference85 articles.

1. Perspective: Fifty years of density-functional theory in chemical physics

2. Perspective on density functional theory

3. Challenges for Density Functional Theory

4. Benchmark Study of DFT Functionals for Late-Transition-Metal Reactions

5. Cross-Comparisons between Experiment, TD-DFT, CC, and ADC for Transition Energies

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