Projection-Based Density Matrix Renormalization Group in Density Functional Theory Embedding-Reference-Cited by-同舟云学术

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Projection-Based Density Matrix Renormalization Group in Density Functional Theory Embedding

Published:2023-01-17 Issue:3 Volume:14 Page:716-722
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Beran Pavel¹²,Pernal Katarzyna³^ORCID,Pavošević Fabijan⁴^ORCID,Veis Libor¹^ORCID

Affiliation:

1. J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223Prague 8, Czech Republic

2. Faculty of Mathematics and Physics, Charles University, 121 16Prague, Czech Republic

3. Institute of Physics, Lodz University of Technology, ul. Wolczanska 217/221, 93-005Lodz, Poland

4. Center for Computational Quantum Physics, Flatiron Institute, 162 Fifth Avenue, New York, 10010New York, United States

Funder

Basic Energy Sciences

Ministerstvo ?kolstv?, Ml?de?e a Telov?chovy

Narodowe Centrum Nauki

Grantov? Agentura Cesk? Republiky

Univerzita Karlova v Praze

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.2c03298

Reference56 articles.

1. Multireference Nature of Chemistry: The Coupled-Cluster View

2. Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

3. Coupled-cluster theory in quantum chemistry

4. The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations

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

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2. Subsystem density‐functional theory (update);WIREs Computational Molecular Science;2024-01

3. Projection-Based Molecular Quantum Embedding via Singular-Value-Informed Orbital Partitioning;Comprehensive Computational Chemistry;2024

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