Projected Hybrid Density Functionals: Method and Application to Core Electron Ionization
Author:
Affiliation:
1. Department of Chemistry & Biochemistry, Texas Christian University, Fort Worth, Texas76129, United States
Funder
University of Texas at Austin
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c01023
Reference90 articles.
1. Status and Challenges of Density Functional Theory
2. Replacing hybrid density functional theory: motivation and recent advances
3. Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
4. Understanding band gaps of solids in generalized Kohn–Sham theory
5. Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation
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