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

Nandun M. Thellamurege, Fengchao Cui, Hui Li

Research output: Contribution to journalArticle

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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.

Original languageEnglish (US)
Article number084106
JournalJournal of Chemical Physics
Volume139
Issue number8
DOIs
StatePublished - Aug 28 2013

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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