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State-interaction pair-density functional theory
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DOI：10.1063/1.5036727.png)
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Abstract
En 中文
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 x N effective Hamiltonian. We demonstrate the accuracy of the method by performing calculations on the ionic-neutral avoided crossing in lithium fluoride and the (1)pi pi-(1)pi sigma* 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. Published by AIP Publishing.
Keywords:
2ND-ORDER PERTURBATION-THEORY
NONADIABATIC MOLECULAR-DYNAMICS
CONFIGURATION-INTERACTION
BASIS-SETS
CONICAL INTERSECTIONS
DIABATIC STATES
ELECTRON
APPROXIMATION
CASSCF
EFFICIENT
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3.1
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7.2W
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23.2W
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