Articles with "potentials matrix" as a keyword



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Reconstruction of Exchange-Correlation Potentials from Their Matrix Representations.

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Published in 2022 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.2c00655

Abstract: Within a basis set of one-electron functions that form linearly independent products (LIPs), it is always possible to construct a unique local (multiplicative) real-space potential that is precisely equivalent to an arbitrary given operator. Although… read more here.

Keywords: correlation potentials; potentials matrix; basis; kohn sham ... See more keywords