Reconstruction of Exchange-Correlation Potentials from Their Matrix Representations.
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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