Density-matrix algorithm for excited state adiabatic surfaces and
molecular dynamics of a protonated Schiff base
E.V. Tsiper, V. Chernyak, S. Tretiak, and S. Mukamel
Department of Chemistry, University of Rochester, Rochester, NY 14627.
Excited-state potentials of a short protonated Schiff base cation
which serves as a model for the photoisomerization of retinal are
computed by combining a semiempirical ground-state adiabatic surface
with excitation energies obtained using the time-dependent coupled
electronic oscillator (CEO) approach. Excited-state molecular dynamic
simulation of the in-plane motion of {\em cis}-C5H6NH2+ following
impulsive optical excitation reveals a dominating 1754 cm^{-1}
\pi-conjugation mode. A new molecular dynamics algorithm is proposed
which resembles the Car-Parinello ground-state technique and is based
on the adiabatic propagation of the ground-state single-electron
density matrix and the collective electronic modes along the
trajectory.
Bjorgaard, J.A., Velizhanin, K.A. and Tretiak, S.,
Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states.
The Journal of Chemical Physics, 144(15), p.154104, 2016.
Cammi, R. and Mennucci, B.,
Structure and properties of molecular solutes in electronic excited states: A polarizable continuum model approach based on the time-dependent density functional theory.
Radiation Induced Molecular Phenomena in Nucleic Acids, pp.179-208, 2008.
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R. and Barone, V.,
Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model.
The Journal of chemical physics, 124(9), p.094107, 2006.
Wanko, M., Hoffmann, M., Frauenheim, T. and Elstner, M.,
Computational photochemistry of retinal proteins.
Journal of computer-aided molecular design, 20(7), pp.511-518, 2006.
Marius, W., Hoffmann, M., Frauenheim, T. and Marcus, E.,
Computational photochemistry of retinal proteins.
Journal of Computer-Aided Molecular Design, 20(7-8), pp.511-518, 2006.
Tretiak, S. and Mukamel, S.,
Density matrix analysis and simulation of electronic excitations in conjugated and aggregated molecules.
Chemical reviews, 102(9), pp.3171-3212, 2002.
Tretiak, S., Saxena, A., Martin, R.L. and Bishop, A.R.,
Quantum chemistry of nucleic acids: how it could help and when it is necessary.
Journal of Photochemistry and Photobiology C: Photochemistry Reviews, 3(2), pp.147-164, 2002.
Ern, J., Bens, A.T., Martin, H.D., Mukamel, S., Tretiak, S., Tsyganenko, K., Kuldova, K., Trommsdorff, H.P. and Kryschi, C.,
Reaction dynamics of a photochromic fluorescing dithienylethene.
The Journal of Physical Chemistry A, 105(10), pp.1741-1749, 2001.
Tommasini, M., Chernyak, V. and Mukamel, S.,
Electronic density‐matrix algorithm for nonadiabatic couplings in molecular dynamics simulations.
International Journal of Quantum Chemistry, 85(4‐5), pp.225-238, 2001.
Tsiper, E.V.,
A classical mechanics technique for quantum linear response.
Journal of Physics B: Atomic, Molecular and Optical Physics, 34(12), p.L401, 2001.
Tommasini, M., Zerbi, G., Chernyak, V. and Mukamel, S.,
Excited-state molecular dynamics simulations of conjugated oligomers using the electronic density matrix.
The Journal of Physical Chemistry A, 105(29), pp.7057-7071, 2001.
Hahn, S. and Stock, G.,
Theoretical description of secondary emission reflecting ultrafast nonadiabatic isomerization.
The Journal of Physical Chemistry A, 105(12), pp.2626-2633, 2001.
Tretiak, S.,
Random phase approximation/semiempirical computations of electronic structure of extended organic molecules.
Recent Research Developments in Physical Chemistry, 5, pp.721-45, 2001.
Tommasini, M., Chernyak, V. and Mukamel, S.,
Molecular Dynamics Simulations of Collective Electronic and Nuclear Modes in Conjugated Systems.
In Ultrafast Phenomena XII (pp. 595-597). Springer, Berlin, Heidelberg, 2001.
Hahn, S. and Stock, G.,
Quantum-mechanical modeling of the femtosecond isomerization in rhodopsin.
The Journal of Physical Chemistry B, 104(6), pp.1146-1149, 2000.
Chernyak, V., Schulz, M.F., Mukamel, S., Tretiak, S. and Tsiper, E.V.,
Krylov-space algorithms for time-dependent Hartree–Fock and density functional computations.
The Journal of Chemical Physics, 113(1), pp.36-43, 2000.
Hahn, S. and Stock, G.,
Femtosecond secondary emission arising from the nonadiabatic photoisomerization in rhodopsin.
Chemical Physics, 259(2-3), pp.297-312, 2000.
Aalberts, D.P., de Jongh, M.D.C., Gerke, B.F. and van Saarloos, W.,
Quantum coherent dynamics of molecules: A simple scenario for ultrafast photoisomerization.
Physical Review A, 61(4), p.040701, 2000.
Pálszegi, T., Szőcs, V., Breza, M. and Lukeš, V.,
Modelling of Bithiophene Ultrafast Photophysics: Electronic Oscillator and Molecular Geometry Evolution.
In Multiphoton and Light Driven Multielectron Processes in Organics: New Phenomena, Materials and Applications ed. by F. Kajzar, M.V. Agranovich (pp. 135-150). Springer, Dordrecht. ISBN: 978-94-011-4056-0, 2000.
Ern, J.,
Untersuchung von photochromen molekularen Systemen mit fs-auflösender transienter Spektroskopie und quantenchemischen Rechnungen
Doctoral dissertation, Heinrich-Heine-Universit Dusseldorf, 2000.
Ern, J., Bens, A.T., Martin, H.D., Mukamel, S., Schmid, D., Tretiak, S., Tsiper, E. and Kryschi, C.,
Reaction dynamics of photochromic dithienylethene derivatives.
Chemical physics, 246(1-3), pp.115-125, 1999.