Efficient Multiconfigurational Quantum Chemistry Approach to Single-Ion Magnets Based on Density Matrix Embedding Theory-Reference-Cited by-同舟云学术

Efficient Multiconfigurational Quantum Chemistry Approach to Single-Ion Magnets Based on Density Matrix Embedding Theory

Published:2022-11-09 Issue:45 Volume:13 Page:10627-10634
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Ai Yuhang¹,Sun Qiming²,Jiang Hong¹^ORCID

Affiliation:

1. Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China

2. Axiomquant Investment Management LLC, Beijing 100871, China

Funder

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.2c02890

Reference73 articles.

1. Interacting Electrons

2. Multiconfigurational Quantum Chemistry

3. Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory

4. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

5. Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces

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