Variational Formulation of the Generalized Many-Body Expansion with Self-Consistent Charge Embedding: Simple and Correct Analytic Energy Gradient for Fragment-Based ab Initio Molecular Dynamics-Reference-Cited by-同舟云学术

Variational Formulation of the Generalized Many-Body Expansion with Self-Consistent Charge Embedding: Simple and Correct Analytic Energy Gradient for Fragment-Based ab Initio Molecular Dynamics

Published:2019-06-06 Issue:14 Volume:10 Page:3877-3886
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Liu Jie¹,Rana Bhaskar¹^ORCID,Liu Kuan-Yu¹^ORCID,Herbert John M.¹^ORCID

Affiliation:

1. Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States

Funder

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.9b01214

Reference102 articles.

1. Fragmentation Methods: A Route to Accurate Calculations on Large Systems

2. Energy-Based Molecular Fragmentation Methods

3. Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules

4. Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction

5. Ab initioIce, Dry Ice, and Liquid Water

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