The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory-Reference-Cited by-同舟云学术

The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory

Published:2023-05-08 Issue:10 Volume:19 Page:2827-2841
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Rossomme Elliot¹²³^ORCID,Cunha Leonardo A.¹³^ORCID,Li Wanlu¹²³^ORCID,Chen Kaixuan¹²³^ORCID,McIsaac Alexandra R.¹²³^ORCID,Head-Gordon Teresa¹²³⁴⁵^ORCID,Head-Gordon Martin¹²³^ORCID

Affiliation:

1. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States

2. Department of Chemistry, University of California, Berkeley, California 94720, United States

3. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

4. Department of Bioengineering, University of California, Berkeley, California 94720, United States

5. Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, United States

Funder

Advanced Scientific Computing Research

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00089

Reference130 articles.

1. A New Approximation Method in the Problem of Many Electrons

2. Energy-Band Interpolation Scheme Based on a Pseudopotential

3. New Method for Calculating Wave Functions in Crystals and Molecules

4. Pseudopotential methods in condensed matter applications

5. Use of Pseudopotentials in Atomic‐Structure Calculations

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