Effect of Molecular Dissociation on the Exchange-correlation Kohn-Sham Potential
Overview
Affiliations
Graf D, Thom A J Chem Theory Comput. 2023; 19(16):5427-5438.
PMID: 37525457 PMC: 10448722. DOI: 10.1021/acs.jctc.3c00441.
Local Potentials Reconstructed within Linearly Independent Product Basis Sets of Increasing Size.
Oueis Y, Sizov G, Staroverov V J Phys Chem A. 2023; 127(11):2664-2669.
PMID: 36898043 PMC: 10042162. DOI: 10.1021/acs.jpca.3c00119.
A Density Functional Theory for the Average Electron Energy.
Racioppi S, Lolur P, Hyldgaard P, Rahm M J Chem Theory Comput. 2023; 19(3):799-807.
PMID: 36693279 PMC: 9933435. DOI: 10.1021/acs.jctc.2c00899.
From Kohn-Sham to Many-Electron Energies via Step Structures in the Exchange-Correlation Potential.
Kraisler E, Hodgson M, Gross E J Chem Theory Comput. 2021; 17(3):1390-1407.
PMID: 33595312 PMC: 8363072. DOI: 10.1021/acs.jctc.0c01093.
Giarrusso S, Gori-Giorgi P J Phys Chem A. 2020; 124(12):2473-2482.
PMID: 32118422 PMC: 7104238. DOI: 10.1021/acs.jpca.9b10538.