GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals
Author:
Affiliation:
1. Department of Chemistry, Rutgers University, Newark, New Jersey 07102, United States
2. Department of Physics, Rutgers University, Newark, New Jersey 07102, United States
Funder
Division of Chemistry
Division of Advanced Cyberinfrastructure
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00283
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1. Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
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