Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction-Reference-Cited by-同舟云学术

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Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction

Published:2018-06-11 Issue:8 Volume:14 Page:4139-4150
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Fales B. Scott¹²,Seritan Stefan¹²^ORCID,Settje Nick F.¹²,Levine Benjamin G.³^ORCID,Koch Henrik⁴^ORCID,Martínez Todd J.¹²^ORCID

Affiliation:

1. Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, United States

2. SLAC National Accelerator Laboratory, Menlo Park, California 94305, United States

3. Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States

4. Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway

Funder

Division of Chemistry

Norges Forskningsr?d

Division of Graduate Education

Office of Science

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00382

Reference66 articles.

1. The complete active space SCF method in a fock-matrix-based super-CI formulation

2. A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method

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

4. Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model

5. A new method for large-scale Cl calculations

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1. Distributed Implementation of Full Configuration Interaction for One Trillion Determinants;Journal of Chemical Theory and Computation;2024-02-05

2. A truncated Davidson method for the efficient “chemically accurate” calculation of full configuration interaction wavefunctions without any large matrix diagonalization;The Journal of Chemical Physics;2022-12-14

3. An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices;The Journal of Chemical Physics;2021-12-21

4. The Static–Dynamic–Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking;Topics in Current Chemistry;2021-11-01

5. Methane Adsorption on Heteroatom-Modified Maquettes of Porous Carbon Surfaces;The Journal of Physical Chemistry A;2021-07-07

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