Domain Separated Density Functional Theory for Reaction Energy Barriers and Optical Excitations
Author:
Affiliation:
1. Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, United States
2. Department of Chemical and Biological Engineering, Princeton University, 41 Olden Street, Princeton, New Jersey 08544, United States
Funder
Basic Energy Sciences
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.0c03596
Reference52 articles.
1. A new mixing of Hartree–Fock and local density‐functional theories
2. Rationale for mixing exact exchange with density functional approximations
3. Toward reliable density functional methods without adjustable parameters: The PBE0 model
4. Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
5. Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems
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