Benchmarking an Embedded Adaptive Sampling Configuration Interaction Method for Surface Reactions: H2 Desorption from and CH4 Dissociation on Cu(111)
Author:
Affiliation:
1. Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544-5263, United States
Funder
Basic Energy Sciences
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00341
Reference96 articles.
1. Many-electron self-interaction error in approximate density functionals
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4. Many-electron self-interaction and spin polarization errors in local hybrid density functionals
5. One- and many-electron self-interaction error in local and global hybrid functionals
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