Response calculations based on an independent particle system with the exact one-particle density matrix: Excitation energies

K.J.H. Giesbertz; O. Gritsenko; E.J. Baerends

doi:10.1063/1.3687344

Response calculations based on an independent particle system with the exact one-particle density matrix: Excitation energies

K.J.H. Giesbertz, O. Gritsenko, E.J. Baerends

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Abstract

Adiabatic response time-dependent density functional theory (TDDFT) suffers from the restriction to basically an occupied → virtual single excitation formulation. Adiabatic time-dependent density matrix functional theory allows to break away from this restriction. Problematic excitations for TDDFT, viz. bonding-antibonding, double, charge transfer, and higher excitations, are calculated along the bond-dissociation coordinate of the prototype molecules H

Original language	English
Pages (from-to)	1-12
Journal	Journal of Chemical Physics
DOIs	https://doi.org/10.1063/1.3687344
Publication status	Published - 2012

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Giesbertz, K. J. H. (Recipient), Gritsenko, O. (Recipient) & Baerends, E. J. (Recipient), 2012
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abstract = "Adiabatic response time-dependent density functional theory (TDDFT) suffers from the restriction to basically an occupied → virtual single excitation formulation. Adiabatic time-dependent density matrix functional theory allows to break away from this restriction. Problematic excitations for TDDFT, viz. bonding-antibonding, double, charge transfer, and higher excitations, are calculated along the bond-dissociation coordinate of the prototype molecules H",

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AB - Adiabatic response time-dependent density functional theory (TDDFT) suffers from the restriction to basically an occupied → virtual single excitation formulation. Adiabatic time-dependent density matrix functional theory allows to break away from this restriction. Problematic excitations for TDDFT, viz. bonding-antibonding, double, charge transfer, and higher excitations, are calculated along the bond-dissociation coordinate of the prototype molecules H

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Response calculations based on an independent particle system with the exact one-particle density matrix: Excitation energies

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Journal of Chemical Physics Editor's choice

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