Develops and implements a unified collinear/non-collinear formalism in four-component Dirac-Kohn-Sham theory with G-spinors, benchmarked on open-shell hydrides and showing improved H2 dissociation behavior.
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physics.chem-ph 2years
2026 2verdicts
UNVERDICTED 2representative citing papers
Derives a locally exact relation between collinear and noncollinear semilocal XC functionals at gradient expansion level via u(2) representation and SU(2) rotations, with Scalmani-Frisch as first-order case.
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A unified formalism for collinear and non-collinear approaches in the four-component Dirac-Kohn-Sham theory based on G-spinors
Develops and implements a unified collinear/non-collinear formalism in four-component Dirac-Kohn-Sham theory with G-spinors, benchmarked on open-shell hydrides and showing improved H2 dissociation behavior.
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Rigorous extension of semilocal collinear functionals to noncollinear DFT using $SU(2)$ rotations
Derives a locally exact relation between collinear and noncollinear semilocal XC functionals at gradient expansion level via u(2) representation and SU(2) rotations, with Scalmani-Frisch as first-order case.