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복잡계 자기조립 연구단
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Towards the realization of Ab initio dynamics at the speed of molecular mechanics: Simulations with interpolated diabatic hamiltonian

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Title
Towards the realization of Ab initio dynamics at the speed of molecular mechanics: Simulations with interpolated diabatic hamiltonian
Author(s)
Jae Woo Park; Young Min Rhee
Publication Date
2014-10
Journal
CHEMPHYSCHEM, v.15, no.15, pp.3183 - 3193
Publisher
WILEY-V C H VERLAG GMBH
Abstract
Understanding photochemical processes often requires accurate descriptions of the nonadiabatic events involved. The cost of accurate quantum chemical simulations of the nonadiabatic dynamics of complex systems is typically high. Here, we discuss the use of interpolated quasi-diabatic potential-energy matrices, which aims to reduce the computational cost with minimal sacrifices in accuracy. It is shown that interpolation reproduces the reference ab initio information satisfactorily for a sizeable chromophore in terms of its adiabatic energies and derivative coupling vectors. Actual nonadiabatic simulation results of the chromophore in the gas phase and in aqueous solution are presented, and it is demonstrated that the interpolated quasi-diabatic Hamiltonian can be applied to studying nonadiabatic events of a complex system in an ensemble manner at a much-reduced cost. Limitations, and how they can be overcome in future studies, are also discussed.
URI
https://pr.ibs.re.kr/handle/8788114/889
ISSN
1439-4235
Appears in Collections:
Center for Self-assembly and Complexity(복잡계 자기조립 연구단) > Journal Papers (저널논문)
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