Static Subspace Approximation for Random Phase Approximation Correlation Energies: Implementation and Performance-Reference-Cited by-同舟云学术

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Static Subspace Approximation for Random Phase Approximation Correlation Energies: Implementation and Performance

Published:2024-09-10 Issue: Volume: Page:
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Weinberg Daniel¹^ORCID,Hull Olivia A.²,Clary Jacob M.²^ORCID,Sundararaman Ravishankar³^ORCID,Vigil-Fowler Derek²,Del Ben Mauro¹

Affiliation:

1. Applied Mathematics & Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720-8099, United States

2. Materials, Chemical, and Computational Science Directorate, National Renewable Energy Laboratory, Golden, Colorado 80401, United States

3. Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180-3522, United States

Funder

Basic Energy Sciences

Office of Science

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00807

Reference58 articles.

1. Mechanistic insights into electrochemical reduction of CO2 over Ag using density functional theory and transport models

2. The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO2 reduction and hydrogen evolution

3. Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

4. Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model

5. Reaction Mechanism for the Hydrogen Evolution Reaction on the Basal Plane Sulfur Vacancy Site of MoS2 Using Grand Canonical Potential Kinetics

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