Ground-state-density-matrix algorithm for excited state adiabatic
surfaces; application to polyenes.
E.V. Tsiper, V. Chernyak, S. Tretiak, and S. Mukamel
Department of Chemistry, University of Rochester, Rochester, NY 14627.
A low-cost method for computing excited-state adiabatic surfaces,
which totally avoids the calculation of the excited-state
many-electron wavefunctions and scales favorably with molecular size
is proposed. The technique combines standard ground-state
calculations with a time-dependent density matrix calculation of
vertical optical excitations, using the ground-state single-electron
density matrix as an input. Several surfaces are generated
simultaneously. The structure and vibrational frequencies of the 1Bu
state of hexatriene and octatetraene are calculated using this method.
The computed sign of the excited-state equilibrium displacements
facilitates rapid analysis of resonance Raman measurements.
Two‐dimensional stimulated ultraviolet resonance Raman spectra of tyrosine and tryptophan: a simulation study.
Journal of Raman Spectroscopy, 44(4), pp.544-559, 2013.
Preketes, N.K., Biggs, J.D., Ren, H., Andricioaei, I. and Mukamel, S.,
Simulations of two-dimensional infrared and stimulated resonance Raman spectra of photoactive yellow protein.
Chemical physics, 422, pp.63-72, 2013.
Makowska-Janusik, M., Kityk, I.V., Kulhanek, J. and Bures, F.,
Peculiarities of the Environmental Influence on the Optical Properties of Push–Pull Nonlinear Optical Molecules: A Theoretical Study.
The Journal of Physical Chemistry A, 115(44), pp.12251-12258, 2011.
Ren, H., Jiang, J. and Mukamel, S.,
Deep UV resonance Raman spectroscopy of β-sheet amyloid fibrils: a QM/MM simulation.
The Journal of Physical Chemistry B, 115(47), pp.13955-13962, 2011.
Smith, S.M., Li, X., Markevitch, A., Romanov, D., Levis, R.J. and Schlegel, H.B.,
Numerical simulation of nonadiabatic electron excitation in the strong-field regime. 3. Polyacene neutrals and cations.
The Journal of Physical Chemistry A, 111(30), pp.6920-6932, 2007.
Acocella, A., Jones, G.A. and Zerbetto, F.,
Mono-and bichromatic electron dynamics: LiH, a test case.
The Journal of Physical Chemistry A, 110(15), pp.5164-5172, 2006.
A time-dependent Hartree–Fock approach for studying the electronic optical response of molecules in intense fields.
Physical Chemistry Chemical Physics, 7(2), pp.233-239, 2005.
A numerical simulation of nonadiabatic electron excitation in the strong field regime: Linear polyenes.
The Journal of Physical Chemistry A, 109(23), pp.5176-5185, 2005.
Numerical simulation of nonadiabatic electron excitation in the strong field regime. 2. Linear polyene cations.
The Journal of Physical Chemistry A, 109(46), pp.10527-10534, 2005.
Shem‐Tov, S. and Segev, B.,
Surface jumping in a harmonic model of trans‐octatetraene: Franck—condon factors and accepting vibrational modes in s1->S0 non‐vertical radiationless transition.
Israel journal of chemistry, 45(1‐2), pp.239-251, 2005.
Tretiak, S., Saxena, A., Martin, R.L. and Bishop, A.R.,
Photoexcited breathers in conjugated polyenes: An excited-state molecular dynamics study.
Proceedings of the National Academy of Sciences, 100(5), pp.2185-2190, 2003.
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.
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.
Goldmann, E., Asher, S.A. and Mukamel, S.,
Electronic excitations of polyalanine; test of the independent chromophore approximation.
Physical Chemistry Chemical Physics, 3(14), pp.2893-2903, 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.
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.
Tretiak, S., Saxena, A., Martin, R.L. and Bishop, A.R.,
CEO/semiempirical calculations of UV–visible spectra in conjugated molecules.
Chemical Physics Letters, 331(5-6), pp.561-568, 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 and 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-Universitat 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.
Tsiper, E.V., Chernyak, V., Tretiak, S. and Mukamel, S.,
Density-matrix-spectroscopic algorithm for excited-state adiabatic surfaces and molecular dynamics of a protonated Schiff base.
The Journal of chemical physics, 110(17), pp.8328-8337, 1999.