State-interaction pair-density functional theory

The Journal of Chemical Physics
Andrew M SandLaura Gagliardi

Abstract

The accurate description of ground- and excited-state potential energy surfaces poses a challenge for many electronic structure methods, especially in regions where strong electronic state interaction occurs. Here we introduce a new methodology, state-interaction pair-density functional theory (SI-PDFT), to target molecular systems exhibiting strong interaction of electronic states. SI-PDFT is an extension of multiconfiguration pair-density functional theory in which a set of N electronic states is generated through the diagonalization of an N × N effective Hamiltonian. We demonstrate the accuracy of the method by performing calculations on the ionic-neutral avoided crossing in lithium fluoride and the 1ππ-1πσ* avoided crossing in the H-O bond photodissociation in phenol. We show that SI-PDFT can be a useful tool in the study of photochemistry and nonadiabatic dynamics.

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Citations

Jun 18, 2019·Physical Chemistry Chemical Physics : PCCP·Chen ZhouDonald G Truhlar
Sep 18, 2020·Faraday Discussions·Jie J BaoDonald G Truhlar
Jan 23, 2021·The Journal of Chemical Physics·Michał HapkaKatarzyna Pernal
Apr 17, 2021·Journal of Chemical Theory and Computation·Oinam Romesh Meitei, Nicholas J Mayhall
Apr 22, 2021·Annual Review of Physical Chemistry·Prachi SharmaLaura Gagliardi
Nov 4, 2020·Journal of Chemical Theory and Computation·Jie J BaoDonald G Truhlar
Sep 12, 2019·Journal of Chemical Theory and Computation·Ignacio Fdez GalvánRoland Lindh
Feb 20, 2019·The Journal of Physical Chemistry. a·Sijia S DongDonald G Truhlar
Feb 7, 2020·Journal of Chemical Theory and Computation·Stefano Battaglia, Roland Lindh
Aug 14, 2020·Journal of Chemical Theory and Computation·Jimmy K YuTodd J Martínez
Jan 15, 2022·Journal of Chemical Theory and Computation·Paul B CalioLaura Gagliardi

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