Conceptual Problem with Calculating Electron Densities in Finite Basis Density Functional Theory
Author:
Affiliation:
1. Institute of Organic Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Budapest H-1117, Hungary
2. Department of Theoretical Physics, Debrecen University, Debrecen H-4010, Hungary
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00562
Reference15 articles.
1. Density functional theory is straying from the path toward the exact functional
2. A conundrum for density functional theory
3. Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?
4. Density Functional Theory: Not Quite the Right Answer for the Right Reason Yet
5. Comment on “Density functional theory is straying from the path toward the exact functional”
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