Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods-Reference-Cited by-同舟云学术

Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods

Published:2022-03-18 Issue:12 Volume:126 Page:1923-1935
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Mishra Prakash¹^ORCID,Yamamoto Yoh²^ORCID,Chang Po-Hao²,Nguyen Duyen B.³^ORCID,Peralta Juan E.³^ORCID,Baruah Tunna¹²,Zope Rajendra R.¹²

Affiliation:

1. Computational Science Program, University of Texas at El Paso, El Paso, Texas 79968, United States

2. Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, United States

3. Physics Department and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, Michigan 48859, United States

Funder

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c10354

Reference113 articles.

1. Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory

2. Exchange coupling in transition-metal complexes via density-functional theory: Comparison and reliability of different basis set approaches

3. Accuracy of density functional theory methods for the calculation of magnetic exchange couplings in binuclear iron(III) complexes

4. Structural dependence of magnetic exchange coupling parameters in transition-metal complexes

5. Magnetic Couplings in Spin Frustrated Fe7III Disklike Clusters

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