Quantum Information-Assisted Complete Active Space Optimization (QICAS)-Reference-Cited by-同舟云学术

Quantum Information-Assisted Complete Active Space Optimization (QICAS)

Published:2023-12-04 Issue:49 Volume:14 Page:11022-11029
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Ding Lexin¹²,Knecht Stefan³⁴^ORCID,Schilling Christian¹²^ORCID

Affiliation:

1. Faculty of Physics, Arnold Sommerfeld Centre for Theoretical Physics (ASC), Ludwig-Maximilians-Universität München, Theresienstr. 37, 80333 München, Germany

2. Munich Center for Quantum Science and Technology (MCQST), Schellingstrasse 4, 80799 München, Germany

3. Algorithmiq Ltd., Kanavakatu 3C, FI-00160 Helsinki, Finland

4. ETH Zürich, Laboratory for Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland

Funder

Munich Center for Quantum Science and Technology

Deutsche Forschungsgemeinschaft

Munich Quantum Valley

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.3c02536

Reference62 articles.

1. Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

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

3. A second order multiconfiguration SCF procedure with optimum convergence

4. The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule

5. The CASSCF state interaction method

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