Plane wave/pseudopotential implementation of excited state gradients in density functional linear response theory: a new route via implicit differentiation

Doltsinis, Nikos L., and Kosov, D.S. (2005) Plane wave/pseudopotential implementation of excited state gradients in density functional linear response theory: a new route via implicit differentiation. Journal of Chemical Physics, 122 (14). 144101. pp. 1-7.

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Abstract

This work presents the formalism and implementation of excited state nuclear forces within density functional linear response theory using a plane wave basis set. An implicit differentiation technique is developed for computing nonadiabatic coupling between Kohn–Sham molecular orbital wave functions as well as gradients of orbital energies which are then used to calculate excited state nuclear forces. The algorithm has been implemented in a plane wave/pseudopotential code taking into account only a reduced active subspace of molecular orbitals. It is demonstrated for the H₂ and N₂ molecules that the analytical gradients rapidly converge to the exact forces when the active subspace of molecular orbitals approaches completeness.

Item ID: 26478
Item Type: Article (Research - C1)
ISSN: 1089-7690
Date Deposited: 21 Jun 2013 02:00
FoR Codes: 02 PHYSICAL SCIENCES > 0204 Condensed Matter Physics > 020403 Condensed Matter Modelling and Density Functional Theory @ 50%
03 CHEMICAL SCIENCES > 0307 Theoretical and Computational Chemistry > 030701 Quantum Chemistry @ 50%
SEO Codes: 97 EXPANDING KNOWLEDGE > 970102 Expanding Knowledge in the Physical Sciences @ 100%
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