Cost-effective composite methods for large-scale solid-state calculations-Reference-Cited by-同舟云学术

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Cost-effective composite methods for large-scale solid-state calculations

Published:2020 Issue: Volume:224 Page:292-308
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Donà L.¹²³⁴⁵^ORCID,Brandenburg J. G.⁶⁷⁸⁹^ORCID,Bush I. J.¹⁰¹¹¹²¹³¹⁴^ORCID,Civalleri B.¹²³⁴⁵^ORCID

Affiliation:

1. Dipartimento di Chimica

2. Università di Torino

3. NIS (Nanostructured Interfaces and Surfaces) Centre

4. 10125 Torino

5. Italy

6. Digital Organization

7. Merck KGaA

8. 64293 Darmstadt

9. Germany

10. Oxford e-Research Centre

11. Department of Engineering Science

12. University of Oxford

13. Oxford OX1 3QG

14. UK

Abstract

Cost-effective hybrid DFT composite methods allow for large-scale solid-state calculations with small-scale computing resources.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/FD/D0FD00066C

Reference75 articles.

1. Inhomogeneous Electron Gas

2. Self-Consistent Equations Including Exchange and Correlation Effects

3. Perspective on density functional theory

4. Advances in Density-Functional Calculations for Materials Modeling

5. Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

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