Quantum mechanical/molecular mechanical/continuum style solvation model: time-dependent density functional theory

Nandun M Thellamurege; Fengchao Cui; Hui Li

doi:10.1063/1.4819139

Quantum mechanical/molecular mechanical/continuum style solvation model: time-dependent density functional theory

J Chem Phys. 2013 Aug 28;139(8):084106. doi: 10.1063/1.4819139.

Authors

Nandun M Thellamurege¹, Fengchao Cui, Hui Li

Affiliation

¹ Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.

PMID: 24006973
DOI: 10.1063/1.4819139

Abstract

A combined quantum mechanical/molecular mechanical/continuum (QM/MMpol/C) style method is developed for time-dependent density functional theory (TDDFT, including long-range corrected TDDFT) method, induced dipole polarizable force field, and induced surface charge continuum model. Induced dipoles and induced charges are included in the TDDFT equations to solve for the transition energies, relaxed density, and transition density. Analytic gradient is derived and implemented for geometry optimization and molecular dynamics simulation. QM/MMpol/C style DFT and TDDFT methods are used to study the hydrogen bonding of the photoactive yellow protein chromopore in ground state and excited state.