The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems-Reference-Cited by-同舟云学术

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The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems

Published:2024-03-07 Issue:6 Volume:20 Page:2445-2461
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Sattasathuchana Tosaporn¹,Xu Peng¹^ORCID,Bertoni Colleen²,Kim Yu Lim³,Leang Sarom S.⁴,Pham Buu Q.¹,Gordon Mark S.¹^ORCID

Affiliation:

1. Department of Chemistry, Iowa State University and Ames National Laboratory, Ames, Iowa 50011, United States

2. Argonne Leadership Computing Facility, Argonne National Laboratory, Lemont, Illinois 60439, United States

3. Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States

4. EP Analytics, Inc., 9909 Mira Mesa Blvd Ste. 230, San Diego, California 92131, United States

Funder

U.S. Department of Energy

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01309

Reference67 articles.

1. The ReaxFF reactive force-field: development, applications and future directions

2. Coulombic potential energy integrals and approximations

3. Integral approximations for LCAO-SCF calculations

4. Use of approximate integrals in ab initio theory. An application in MP2 energy calculations

5. Multilevel Extension of the Cluster-in-Molecule Local Correlation Methodology: Merging Coupled-Cluster and Møller−Plesset Perturbation Theories

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1. Multi-GPU RI-HF Energies and Analytic Gradients─Toward High-Throughput Ab Initio Molecular Dynamics;Journal of Chemical Theory and Computation;2024-08-28

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