2024
DOI: 10.1021/acs.jctc.3c01194
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Excited States by Coupling Piris Natural Orbital Functionals with the Extended Random-Phase Approximation

Juan Felipe Huan Lew-Yee,
Iván Alejandro Bonfil-Rivera,
Mario Piris
et al.

Abstract: In this work, we explore the use of Piris natural orbital functionals (PNOFs) to calculate excited-state energies by coupling their reconstructed second-order reduced density matrix with the extended random-phase approximation (ERPA). We have named the general method PNOF-ERPA, and specific approaches are referred to as PNOF-ERPA0, PNOF-ERPA1, and PNOF-ERPA2, according to the way the excitation operator is built. The implementation has been tested in the first excited states of H 2 , HeH + , LiH, Li 2 , and N … Show more

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Cited by 3 publications
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