On the Accuracy of Mean-Field Spin–Orbit Operators for 3d Transition-Metal Systems-Reference-Cited by-同舟云学术

On the Accuracy of Mean-Field Spin–Orbit Operators for 3d Transition-Metal Systems

Published:2021-08-13 Issue:9 Volume:17 Page:5530-5537
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Netz Julia¹,Mitrushchenkov Alexander O.²,Köhn Andreas¹^ORCID

Affiliation:

1. Institute for Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, Stuttgart D-70569, Germany

2. Laboratoire de Modélisation et Simulation Multi Echelle, Université Gustave Eiffel, CNRS UMR 8208, Université Paris-Est Creteil, Marne-la-Valleé F-77454, France

Funder

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00294

Reference40 articles.

1. Molecular Nanomagnets

2. 3d single-ion magnets

3. Molecular spins for quantum computation

4. Molecular spintronics

5. A mean-field spin-orbit method applicable to correlated wavefunctions

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