Kohn-Sham density functional theory is widely used in chemistry and physics. Yet, there are well-known shortcomings, especially for treating systems with strong correlation. Furthermore, for applications to processes involving ground and excited-state charge transfer and energy transfer, which are ubiquitous in chemical and biological systems, it is often necessary to define charge or spin localized states. To adequately model these reactions through atomistic (molecular dynamics) simulations, I will present a block-localization scheme for defining diabatic states at construction (DAC), from which the adiabatic potential energy surfaces for the ground and excited states are produced. In particular, a multistate density functional theory (MSDFT) will be described to model the ground and excited states of chemical and photochemical processes, and the interplay of coupled surfaces due to weak hydrogen bonding interactions in the excited state to produce strong impact on photodissociation products will be illustrated.

Beyond Kohn-Sham approximation: Hybrid wave function and multistate density functional theory (MSDFT) for ground and excited states

256th National Meeting (2018)

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