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Sergei Tretiak

Sergei Tretiak received his M.S. (highest honors, 1994) from Moscow Institute of Physics and Technology (Russia) and his Ph.D. (1998) from the University of Rochester (US) where he worked with Prof. Shaul Mukamel. He was then a Director-funded Postdoctoral Fellow in Theoretical Division at Los Alamos National Laboratory (LANL) and became LANL staff scientist in 2001. Since 2006, he is a staff scientist at Center for Integrated Nanotechnologies (CINT), a DOE user facility at LANL/SNL. Sergei Tretiak received the LANL 2010 Fellow’s Prize for Research. His research interests include development of modern computational methods for molecular optical properties, nonlinear optical response of organic chromophores, adiabatic and non-adiabatic molecular dynamics of the excited states, optical response of confined excitons in conjugated polymers, carbon nanotubes, semiconductor nanoparticles, and molecular/biological aggregates. He has published over 150 papers, that have been cited over 5000 times (h-index of 42), and has given over 120 invited talks and seminars in the US and abroad.

  • Relation between optical and chemical properties of organic and semiconductor materials
  • Development of modern computational methods for molecular optical properties
  • Time-dependent density functional theory and semiempirical methods
  • Nonlinear optical response of organic chromophores
  • Adiabatic and non-adiabatic molecular dynamics of the excited states
  • Collective electronic excitations and optical response of confined excitons in conjugated polymers, carbon nanotubes, semiconductor nanoparticles, and molecular aggregates
  • Charge and energy transfer in biological and artificial antenna complexes.
  • J. Clark, T. Nelson, S. Tretiak, G. Cirmi, and G. Lanzani, ”Femtosecond Torsional Relaxation”, Nature Physics, 8, 225 – 231 (2012).
  • S. A. Fischer, A. M. Crotty, S. Kilina, S. Ivanov, and S. Tretiak, ”Passivating ligand and solvent contributions to the electronic properties of semiconductor nanocrystals”, Nanoscale, 4, 904 – 914 (2012).
  • T. Nelson, S. F. Alberti, V. Chernyak, A. E. Roitberg, and S. Tretiak, ”Nonadiabatic Excited-State Molecular Dynamics (NA-ESMD). Numerical tests of convergence and parameters”, J. Chem. Phys., 136, 054108 (2012).
  • S. Goel, K.A. Velizhanin, A. Piryatinski, S.A. Ivanov, and S. Tretiak, ”Ligand Effects on Optical Absorption of Small Gold Clusters: A TDDFT Study”, J. Phys. Chem. B, 116, 3242 – 3249 (2012).
  • P. Yang, S. Tretiak, S. Ivanov, ”Influence of Surfactants and Charges on CdSe Quantum Dots”, J. Clust. Sci, 22, 405 – 431 (2011).
  • V.V. Albert, S. Ivanov, S. Tretiak and S. Kilina, ”Electronic Structure of Ligated CdSe Clusters: Dependence on DFT Methodology”, J. Phys. Chem. B, 115, 15793 – 15800 (2011).
  • V.V. Albert, E. Badaeva, S. Kilina, M. Sykora, and S. Tretiak ”The Frenkel Exciton Hamiltonian for Functionalized Ru(II)-bpy Complexes”, J. Lum., 131, 1739 – 1746 (2011).
  • A. Y. Koposov, T. Cardolaccia, V.V. Albert, E. Badaeva, S. Kilina, T. J. Meyer, S. Tretiak, and M. Sykora ”Formation of Assemblies Comprising Ru-polypyridine Complexes and CdSe Nanocrystals Studied by ATR-FTIR Spectroscopy and DFT Modeling”, Langmuir, 27, 8377 – 8383 (2011).
  • J.G. Duque, H. Chen, A.K. Swan, A.P. Shreve, S. Kilina, S. Tretiak, X. Tu, M. Zheng, S.K. Doorn ”Violation of the Condon Approximation in Semiconducting Carbon Nanotubes”, ACS Nano, 5, 5233 – 5241 (2011).
  • V. Chernyak, J. Knoester, and S. Tretiak, ”Tribute to Shaul Mukamel”, J. Phys. Chem. B, 115, 5037 – 5038 (2011).
  • H. Li, C. Wu, S. Malinin, S. Tretiak, and V. Chernyak, ”Exciton Scattering on Branching Centers in Conjugated Molecules”, J. Phys. Chem. B, 115, 5465 – 5475 (2011).
  • T. Nelson, S. F. Alberti, V. Chernyak, A. Roitberg, and S. Tretiak, ”The NA-ESMD modeling of photoinduced dynamics in conjugated molecules”, J. Phys. Chem. B, 115, 5402 – 5414 (2011).
  • S. Kilina, D. A. Yarotski, A. A. Talin, S. Tretiak, A. J. Taylor and A. V. Balatsky, ”Unveiling Stability Criteria of DNA-Carbon Nanotubes Constructs by Scanning Tunneling Microscopy and Computational Modeling”, J. Drug. Delivery, 2011, 415621 (2011).
  • I. Nayyar, E. Batista, S. Tretiak, A. Saxena, D.L. Smith, R.L. Martin, ”Localization of electronic excitations in conjugated polymers studied by DFT”, J. Phys. Chem. Lett., 2, 566 – 571 (2011).
  • T. Kobayashi, J. Du, F. Wei, K. Yoshino, S. Tretiak, A. Saxena, and A. R. Bishop, ”Observation of breather and soliton in a substituted polythiophene with a degenerate ground state”, Phys. Status Solidi, 8, 74 – 9 (2011).
  • H. Wettach, S. Hger, D. Chaudhuri, J.M. Lupton, F. Liu, E.M. Lupton, S. Tretiak, S. De Feyter, and S. Forster, ”Synthesis and Properties of a Triphenylene-Butadiinylene Macrocycle”, J. Mater. Chem., 21, 1404 – 1415 (2011).
  • T. Kobayashi, J. Du, W. Feng, K. Yoshino, S. Tretiak, A. Saxena and A. R. Bishop, ”Observation of breather excitons in a substituted polythiophene with a degenerate ground state”, Phys. Rev. B, 81, 075205 (2010).
  • S. Goel, K. A. Velizhanin, A. Piryatinski, S. Tretiak and S. A. Ivanov, ”DFT Study of Ligand Binding to Small Gold Clusters”, J. Phys. Chem. Lett., 1, 927 – 931 (2010).
  • H. Li, S. Malinin, S. Tretiak, and V. Chernyak, ”Exciton scattering approach for branched conjugated molecules and complexes. IV. Transition dipoles and optical spectra”, J. Chem. Phys., 132, 124103 (2010).
  • C. Katan, M. Charlot, O. Mongin, C. Le Droumaguet, V. Jouikov, F. Terenziani, E. Badaeva, S. Tretiak and M. Blanchard-Desce, ”Simultaneous Control of Emission Localization and Two-photon Absorption Efficiency in Dissymmetrical Chromophores”, J. Phys. Chem. B, 114, 3152-3169 (2010).
  • C. Katan, S. Tretiak, and J. Even, ”Two-photon transitions in triazole based quadrupolar and octupolar chromophores: a TD-DFT investigation” in Nanophotonics III, edited by D.L. Andrews, J.-M. Nunzi, A. Ostendorf, Proceedings of SPIE Vol. 7712, 77123D (2010).
  • J. Tao, S. Tretiak, and J.-X. Zhu, ”Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory”, Materials, 3, 3430-3467 (2010).
  • E. Badaeva, V. Albert, S. Kilina, M. Sykora, and S. Tretiak, ”Effect of deprotonation on absorption and emission spectra of Ru(II)-bpy complexes functionalized with carboxyl groups”, Phys. Chem. Chem. Phys., 12, 8902-8913 (2010).
  • S. F. Alberti, V. Kleiman, S. Tretiak, A. Roitberg, ”Unidirectional energy transfer in conjugated molecules: the crucial role of high frequency C(triple)C bonds”, J. Phys. Chem. Lett., 1, 2699-2704 (2010).
  • C. Katan, M. Blanchard-Desce, and S. Tretiak, ”Position isomerism on one and two photon absorption in multibranched chromophores: a TDDFT investigation”, J. Chem. Theory Comput., 6, 3410-3426 (2010).
  • E. Badaeva, M.R. Harpham, R. Guda, O. Suzer, C.Ma, P. Bauerle, T. Goodson III, and S. Tretiak, ”Excited State Structure of Oligothiophene Dendrimers: Computational and Experimental Study”, J. Phys. Chem. B, 114 15808-15817 (2010).
  • H. Li, C. Wu, S. Malinin, S. Tretiak, and V. Chernyak, ”Excited States of Donor and Acceptor Substituted Conjugated Oligomers: a Perspective from the Exciton Scattering Approach”, J. Phys. Chem. Lett., 1, 3396 – 3400 (2010).
  • J. Tao, S. Tretiak, and J.-X. Zhu, ”Prediction of excitation energies for conjugated polymers using time-dependent time-dependent density functional theory”, Phys. Rev. B, 80, 235110 (2009).
  • T. Korzdorfer, S. Tretiak, and S. Kummel, ”Fluorescence quenching in an organic donor-acceptor dyad: a first principles study”, J. Chem. Phys., 131, 034310 (2009).
  • J. Tao, S. Tretiak, ”Optical absorptions of new blue-light emitting oligoquinolines bearing pyrenyl and triphenyl endgroups investigated with time-dependent density functional theory”, J. Chem. Theory and Comput., 5, 866-872 (2009).
  • S. F. Alberti, V. Kleiman, S. Tretiak, A. Roitberg, ”Nonadiabatic molecular dynamics simulations of the energy transfer between building blocks in a phenylene ethynylene dendrimer”, J. Phys. Chem. A, 113, 7535-7542 (2009).
  • S. Kilina, E. Badaeva, S. Tretiak, A. Piryatinski, A. Saxena, and A.R. Bishop, ”Bright and Dark Excitons in Semiconductor Carbon Nanotubes: Insights from electronic structure calculations”, Phys. Chem. Chem. Phys. (journal cover page) 21, 4113 – 4123 (2009).
  • S. Kilina, S. Ivanov, and S. Tretiak ”Effect of Surface Ligands on Optical and Electronic Spectra of Semiconductor Nanoclusters”, J. Am. Chem. Soc., 131, 7717-7726 (2009).
  • V.K. Thorsmolle, R.D. Averitt, J. Demsar, D.L. Smith, S. Tretiak, R.L. Martin, X. Chi,
  • B.K. Crone, A.P. Ramirez and A.J. Taylor, ”Photoexcited carrier relaxation dynamics in pentacene probed by ultrafast optical spectroscopy: Influence of morphology on relaxation processes”, Physica B, 404, 3127-3130 (2009).
  • C.Y. Wong, C. Curutchet, S. Tretiak, and G.D. Scholes, ”Ideal dipole approximation fails to predict electronic coupling between semiconducting single wall carbon nanotubes”, J. Chem. Phys., 130, 081104 (2009).
  • S. Tretiak, C. Isborn, A.M. Niklasson, and W.M. Challacombe, ”Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories”, J. Chem. Phys., 130, 054111 (2009).
  • D.A. Yarotski, S.V. Kilina, A. Talin, S. Tretiak, O.V. Prezhdo, A.V. Balatsky and A.J. Taylor ”Scanning tunneling microscopy of DNA-wrapped carbon nanotubes”, Nano Lett., 9, 12-17 (2009).
  • V.K. Thorsmolle, R.D. Averitt, J. Demsar, D.L. Smith, S. Tretiak, R.L. Martin, X. Chi, B.K. Crone, A.P. Ramirez and A.J. Taylor, ”Ultrafast exciton dynamics in polyacene organic semiconductors”, Phys. Rev. Lett., 102, 017401 (2009).
  • J. Tao, S. Tretiak, and J.-X. Zhu, ”Absorption spectra of blue-light emitting oligoquinolines from time-dependent density functional theory”, J. Phys. Chem. B, 112, 13701-13710 (2008).
  • C. Wu, S. Malinin, S. Tretiak, and V. Chernyak, ”Exciton Scattering Approach for branched conjugated molecules and complexes III: Applications,” J. Chem. Phys., 129, 174113 (2008).
  • C. Wu, S. Malinin, S. Tretiak, and V. Chernyak, ”Exciton Scattering Approach for branched conjugated molecules and complexes II: Retrieving Exciton Scattering parameters from quantum-chemical calculations,” J. Chem. Phys.,129, 174112 (2008).
  • C. Wu, S. Malinin, S. Tretiak, and V. Chernyak, ”Exciton Scattering Approach for branched conjugated molecules and complexes I: Formalism,” J. Chem. Phys., 129, 174111 (2008).
  • F. Terenziani, C. Katan, M. Blanchard-Desce, E. Badaeva, and S. Tretiak, ”Enhanced two-photon absorption of organic chromophores: theoretical and experimental assessments”, Adv. Mat. (Review Article, journal cover page), 20, 1-38 (2008).
  • M.J. Lucero, A.M. Niklasson, S. Tretiak, and W.M. Challacombe, ”Molecular-Orbital- Free Algorithm for Excited States in Time-Dependent Perturbation Theory”, J. Chem. Phys., 129, 064114 (2008).
  • P. Yang, S. Tretiak, A.E.Masunov, and S. Ivanov, ”Quantum Chemistry of the Minimal CdSe Clusters”, J. Chem. Phys., 129, 074709 (2008).
  • S. Kilina, E.R. Batista, P. Yang, S. Tretiak, A. Saxena, R.L. Martin, and D.L. Smith ”Electronic structure of amorphous polyfluorene aggregates”, ACS Nano, 2, 1381-1388 (2008).
  • K. Becker, E. Da Como, J. Feldmann, F. Scheliga, E. Thorn Csányi, S. Tretiak, J.M. Lupton, “How chromophore shape controls photophysical function in phenylene-vinylenes”, J. Phys. Chem. B, 112, 4859-4864 (2008).
  • S. Kilina, S. Tretiak, S.K. Doorn, Z. Luo, F. Papadimitrakopoulos, A. Piryatinski, A. Saxena, R.L. Martin, and A.R. Bishop, “Cross-polarized Excitons of Carbon Nanotubes”, Proc. Nat. Acad. Sci. USA, 105 6797-6802 (2008).
  • A. Piryatinski, S. Tretiak, and V. Chernyak, “Dynamical variational approach to non-adiabatic electronic structure”, Chem. Phys. 347 2538 (2008).
  • M. Galperin and S. Tretiak, ”Linear optical response of current-carrying molecular junction: A NEGF-TDDFT approach”, J. Chem. Phys. 128, 124705 (2008).
  • J. Tao, S. Tretiak, and J.-X. Zhu, ”Performance of a non-empirical meta-GGA density functional for excitation energies”, J. Chem. Phys. 128, 084110 (2008).
  • C. Wu, S. Malinin, S. Tretiak, and V. Chernyak, ” Multiscale Modeling of Electronic Excitations in Branched Conjugated Molecules Using Exciton Scattering Approach”, Phys. Rev. Lett., 100, 057405 (2008).
  • E. Badaeva and S. Tretiak ”Two photon absorption of extended substituted phenylenevinylene oligomers: a TDDFT study”, Chem. Phys. Lett., 450, 322-328 (2008).
  • P. Yang, E. Batista, A. Saxena, R.L. Martin, S. Tretiak and D.L. Smith ”Effect of intra-molecular disorder and inter-molecular electronic interactions on the electronic structure of poly-p-phenylene vinylene (PPV)”, Phys. Rev. B (Rapid Comm.) 76, 241201 (2007).
  • S. Kilina and S. Tretiak, ”Excitonic and vibrational properties of single-walled semiconducting carbon nanotubes”, Adv. Func. Mat. (Feature Article, journal cover page) 17, 3405-3420 (2007).
  • S. Kilina, S. Tretiak, D. Yarotskii, J.X. Zhu, N. Modine, A. Taylor and A.V. Balatsky, ”Electronic properties of DNA base molecules adsorbed on a metallic surface”, J. Phys. Chem. C, 111, 14541-14551 (2007).
  • K. Igumenshchev, S. Tretiak, and V. Chernyak, ”Excitonic effects in a time-dependent density functional theory”, J. Chem. Phys., 127, 114902 (2007).
  • Z. Tang, N. Caculitan, M.S. Johal, P. Scudder, R.J. Magyar, S. Tretiak, and H.-L. Wang, ”A Study of the non-covalent interactions in Langmuir-Blodgett Films: An interplay between and dipole-dipole interactions,” Thin Solid Films, 516, 58-66 (2007).
  • S.A. Ivanov, A. Piryatinski, J. Nanda, S. Tretiak, K. R. Zavadil, W. O. Wallace, D. Werder, V.I. Klimov, ”Type-II Core/Shell CdS/ZnSe nanocrystals: synthesis, electronic structures, and spectroscopic properties,”  J. Am. Chem. Soc., 129, 11708-11719 (2007).
  • G.D. Scholes, S. Tretiak, T.J. McDonald, W.K. Metzger, C. Engtrakul, G. Rumbles, and M.J. Heben, ”Low-lying exciton states determine the photophysics of semiconducting single wall carbon nanotube”, J. Phys. Chem. C (journal cover page), 111, 11139-11149 (2007).
  • S. Tretiak, ”Triplet absorption in carbon nanotubes: a TD-DFT study,” Nano Letters (journal cover page), 7, 2201-2206 (2007).
  • C. Katan, F. Terenziani, C. Droumaguet, O. Mongin, M.H.V. Werts, A. Bain, E. Badaeva, S. Tretiak, and M. Blanchard-Desce, ”Two-photon transitions in quadrupolar and branched chromophores: experiment and theory”, J. Phys. Chem. A, 111, 9468 – 9483 (2007).
  • A. Piryatinski, S. Tretiak, T.D. Sewell, and S.D. McGrane, ”Vibrational spectroscopy of polyatomic materials: Semiempirical calculations of anharmonic couplings and IR Raman linewidth in naphthalene and PETN crystals”, Phys. Rev. B, 75, 214306 – 214315 (2007).
  • R. J. Magyar and S. Tretiak, ”The implications of spurious charge-transfer in TDDFT on the accurate description of large molecules and clusters,” J. Chem. Theory and Comput., 3, 976 – 987 (2007).
  • A. Tamulis, V. I. Tsifrinovich, S. Tretiak, G. P. Berman, D. L. Allara, ” Neutral Radical Molecules Ordered in Self-Assembled Monolayer Systems for Quantum Information Processing”, Chem. Phys. Lett., 436, 144 – 149 (2007).
  • P.T. Araujo, S.K. Doorn, S. Kilina, S. Tretiak, S. Maruyama, H. Chacham, M.A. Pimenta and A. Jorio, ” Study of the third and fourth optical levels in carbon nanotubes”, Phys. Rev. Lett., 98, 067401 (2007).
  • A.P. Shreve, E.H. Haroz, S.M. Bachilo, R.B. Weisman, S. Tretiak, S. Kilina, and S.K. Doorn, ”Determination of Exciton-Phonon Coupling Elements in Single-Walled Carbon Nanotubes by Raman Overtone Analysis”, Phys. Rev. Lett., 98, 037405 (2007).
  • C. Wu, S. Tretiak, and V. Chernyak, ”Excited states and optical response of a donor-acceptor substituted polyene: a TD-DFT study,” Chem. Phys. Lett., 433, 305 – 311 (2007).
  • A. Piryatinski, S.A. Ivanov, S. Tretiak, and V.I. Klimov, ”Effect of Quantum and Dielectric Confinement on the Exciton-Exciton Interaction Energy in Type-II Core/Shell Semiconductor Nanocrystals,” Nano Letters, 7, 108 – 115 (2007).
  • S. Tretiak, S. Kilina, A. Piryatinski, A. Saxena, R.L. Martin and A.R. Bishop, ”Excitons and Peierls distortion in conjugated carbon nanotubes,” Nano Letters, 7, 86 – 92 (2007).
  • Z. Tang, R. K. Hicks, R. J. Magyar, S. Tretiak, Y. Gao, H.-L. Wang, ”Synthesis and Characterization of Amphiphilic Phenylene-Ethynylene Oligomers and Their Langmuir-Blodgett Films”, Langmuir, 22, 8813-8820 (2006).
  • A. Piryatinski and S. Tretiak, ”Effect of Quantum and Dielectric Confinements on the Exciton-Exciton Interaction Energy in Type-II Core/Shell Semiconductor Nanocrystals,” SPIE Newsroom 8, 384 (2006).
  • C. Wu, S. Malinin, S. Tretiak, and V. Chernyak, ”Exciton scattering and localization in branched dendrimeric structures,” Nature Phys., 2, 631 – 635 (2006).
  • A. Gambetta, C. Manzoni, E. Menna, M. Meneghetti, G. Cerullo, G. Lanzani, S. Tretiak, A. Piryatinski, A. Saxena, R. L. Martin and A. R. Bishop, ”Real time observation of non-linear vibrational dynamics in semiconducting single wall carbon nanotubes,” Nature Phys., 2, 515-520 (2006).
  •  J. Nanda, S. A. Ivanov, H. Htoon, I. Bezel, A. Piryatinski, S. Tretiak, and V. I. Klimov, ”Absorption cross sections and Auger recombination lifetimes in inverted core-shell nanocrystals: Implications for lasing performance”, J. Appl. Phys., 99, 034309 (2006).
  • J. F. Kauffman, J. M. Turner, I. V. Alabugin, B. Breiner, E. A. Badaeva, A. Masunov, and S. Tretiak, ”Two-photon excitation of substituted enediynes”, J. Phys. Chem. A, 110, 241-251 (2006).
  • A. Piryatinski, M. Stepanov, S. Tretiak, and V. Chernyak, “Semiclassical scattering on conical intersections”, Phys. Rev. Lett., 70, 223001 (2005).
  • C. Katan,  F. Terenziani, C. Le Droumaguet, O. Mongin, M. H. V. Werts, S. Tretiak, and Mireille Blanchard-Desce, “Branching of dipolar chromophores: effects on linear and nonlinear optical properties,”  Proc. SPIE Vol. 5935, p. 13-27 in Linear and Nonlinear Optics of Organic Materials V; Ed. Manfred Eich (2005).
  • E. A. Badaeva, T. V. Timofeeva, A. Masunov,  S. Tretiak, “Role of donor-acceptor strengths and separation on the two-photon absorption response of cytotoxic dyes: a TD-DFT study,” J. Phys. Chem. A, 109, 7276 (2005).
  • A. Masunov, S. Tretiak, J. W. Hong, B. Liu, and G. C. Bazan, “Theoretical study of the effects of solvent environment on photophysical properties and electronic structure of paracyclophane chromophores”, J. Chem. Phys., 122, 224505 (2005).
  • C. Katan, L. Porrès, O. Mongin, M. H. V. Werts, F. Terenziani, T. Pons, J. Mertz,  S. Tretiak, and M. Blanchard-Desce, “Effects of (multi)branching of dipolar chromophores on photophysical properties and two-photon absorption,” J. Phys. Chem. A, 109, 3024 (2005).
  • S. Tretiak, K. Igumenshchev and V. Chernyak, “Exciton sizes of conducting polymers predicted by time-dependent density functional theory”, Phys. Rev. B, 71, 033201 (2005).
  • R. J. Magyar, S. Tretiak, Y.  Gao,  H.-L.  Wang  and  A. P. Shreve, “A joint theoretical and experimental study of phenylene-acetylene molecular wires”, Chem. Phys. Lett., 401, 149 (2005).
  • S. Tretiak, A. Piryatinski, A. Saxena, R. L. Martin, and A. R. Bishop, “On the existence of photoexcited breathers in conducting polymers,” Phys. Rev. B, 70, 233203 (2004).
  • A. Piryatinski, S. Tretiak, A. Saxena, R. L. Martin, and A. R. Bishop “Three-pulse photon-echo spectroscopy as a probe of the photoexcited electronic state manifold in coupled electron-phonon system”, Phys. Rev. B (Rapid Comm.), 70, 161404 (2004).
  • I. Franco and S. Tretiak,  “Electron-vibrational dynamics of photoexcited polyfluorenes,” J. Am. Chem. Soc., 126, 12130 (2004).
  • G. P. Bartholomew, M. Rumi, S. J. K. Pond, J. W. Perry, S. Tretiak and G. C. Bazan “Two-photon absorption in three-dimensional chromophores based on [2.2] – Paracyclophane,” J. Am. Chem. Soc., 126, 11529 (2004).
  • S. A. Ivanov, J. Nanda, A. Piryatinski, M. Achermann, L. P. Balet, I. V. Bezel, P. O. Anikeeva, S. Tretiak, and V. I. Klimov, “Light amplification using inverted core/shell nanocrystals: towards lasing in the single-exciton regime”, J. Phys. Chem. B, 108, 10625 (2004).
  •  N. Kobko, A. Masunov and S. Tretiak, “Calculations of the third-order nonlinear optical responses in push-pull chromophores with a time-dependent density functional theory,” Chem. Phys. Lett., 392, 444 (2004).
  • A. Masunov and S. Tretiak, “Prediction of two photon absorption properties for the large organic molecules using the time-dependent density functional theory,” J. Phys. Chem. B, 108, 889 (2004).
  • A. M. Moran, A. Myers Kelley, and S. Tretiak, “Excited state molecular dynamics simulations of nonlinear push–pull chromophores,” Chem. Phys. Lett., 367, 293 (2003).
  • S. Tretiak, R. L. Martin, A. Saxena, and A. R. Bishop, “Photoexcited breathers in conjugated polyenes: An excited state molecular dynamics study,” Proc. Nat. Acad. Sci. USA, 100, 2185 (2003).
  • I. Franco and S. Tretiak, “Photoexcitation dynamics of polyfluorenes in the presence of chemical defects: a theoretical study,” Chem. Phys. Lett., 372, 403  (2003).
  • S. Tretiak and V. Chernyak, “Resonant nonlinear polarizabilities in the time-dependent density functional (TDDFT) theory,” J. Chem. Phys., 119, 8809 (2003).
  • S. Tretiak, R. L. Martin, A. Saxena, and A. R. Bishop, “Photoexcitation dynamics in polyconjugated molecules,” Attidella Fondazione Giorgio Ronchi, ANNO-LVIII, 6, 819 (2003).
  • I. H. Campbell, D. L. Smith, S. Tretiak, R. L. Martin, C. J. Neef and J. P. Ferraris, “Excitation transfer processes in a phosphor-doped poly(p-phenylene vinylene) light-emitting diode,” Phys. Rev. B, 6508, 5210 (2002).
  • S. Tretiak, R. L. Martin, A. Saxena, and A. R. Bishop, “Conformational dynamics of photoexcited conjugated molecules,” Phys. Rev. Lett., 89, 97402 (2002).
  • S. Tretiak and S. Mukamel, “Density matrix analysis and simulation of electronic excitations in conjugated and aggregated molecules,” Chem. Rev., 102, 3171 (2002). [REVIEW]
  • S. A. Crooker, J. Hollingsworth, S. Tretiak, and V. I. Klimov, “Spectrally resolved dynamics of energy transfer in quantum-dot assemblies: Towards engineered energy flows in artificial materials,” Phys. Rev. Lett., 89, 6802 (2002).
  • K. A. Nguyen, R. Pachter, S. Tretiak, V. Chernyak, and S. Mukamel, “Analysis of absorption spectra of zinc porphyrin, zinc meso-tetraphenylporphyrin, and halogenated derivatives,” J. Phys. Chem. B, 106, 10285 (2002).
  • S. Tretiak, R. L. Martin, A. Saxena, and A. R. Bishop, “Geometry relaxation of photoexcited states in conjugated molecules,” Phase Transitions, 75, 725 (2002).
  • V. Chernyak, S. Tretiak, E. V. Tsiper, T. Meier, and S. Mukamel, “Semiclassical effective Hamiltonian for coupled electronic and nuclear optical response”, CMT22 Workshop Proc., Vol. 14, Condensed Matter Theories, Vanderbilt University, D. Ernst, Editor (2001).
  • J. Ern, A. T. Bens, H.-D. Martin, S. Mukamel, S. Tretiak, K. Tsyganenko, K. Kuldova, H. P. Trommsdorff, C. Kryschi, “Reaction dynamics of a photochromic fluorescing dithienylethene,” J. Phys. Chem. A, 105, 1741 (2001).
  • S. Tretiak, R. L. Martin, A. Saxena, and A. R. Bishop, “CEO/semiempirical calculations of static nonlinear polarizabilities in conjugated molecules,” J. Chem. Phys., 115, 699 (2001).
  • S. Tretiak, “Random phase approximation/semiempirical computations of electronic structure of extended organic molecules” Chapter in Recent Research Developments in Physical Chemistry, 5th issue, p. 721 Kerala, India, (2001). [REVIEW]
  • M. Schulz, S. Tretiak, V. Chernyak, and S. Mukamel, “Size scaling of third-order off-resonant polarizabilities; Electronic coherence in organic oligomers”, J. Am. Chem. Soc., 112, 452 (2000).
  • S. Wang, G. C. Bazan, S. Tretiak, and S. Mukamel, “Oligophenylenevinylene Phane dimers: Probing the effect of contact site on the optical properties of bichromophoric pairs”, J. Am. Chem. Soc., 122, 1289 (2000).
  • A. Piryatinski, S. Tretiak, V. Chernyak, and S. Mukamel, “Simulations of two- dimensional femtosecond infrared photon-echoes of glycine dipeptide”, J. Raman Spect., 31, 125 (2000).
  • V. Chernyak, S. Tretiak, and S. Mukamel, “Electronic versus vibrational optical nonlinearities of push-pull polymers”, Chem. Phys. Lett., 319, 261 (2000).
  • J. Ern, A. T. Bens, H.-D. Martin, S. Mukamel, D. Schmid, S. Tretiak, E. V. Tsiper, and C. Kryschi, “Femtosecond reaction dynamics of a photochromic dithienylethene derivative”, J. Lum., 87-9, 742 (2000).
  • T. Minami, S. Tretiak, V. Chernyak, and S. Mukamel, “Frenkel-exciton Hamiltonian for dendrimeric nanostar”, J. Lum., 87-9, 115 (2000).
  • S. Tretiak, C. Middleton, V. Chernyak, and S. Mukamel, “Exciton Hamiltonian for the Bacteriochlorophyll System in the LH2 Antenna Complex of Purple Bacteria”, J. Phys. Chem. B, 104, 4519 (2000).
  • S. Tretiak, “Effective Computing at CNLS”, Published on Web: http://cnls.lanl.gov/Internal/Computing/Software/cnls_computation_ug.pdf, (2000).
  • V. Chernyak, S. Tretiak, M. Schulz, E. V. Tsiper, and S. Mukamel, “Krylov-space algorithms for time-dependent Hartree-Fock and density functional computations”, J. Chem. Phys., 113, 36 (2000).
  • S. Tretiak, C. Middleton, V. Chernyak, and S. Mukamel, “Localized and Delocalized Electronic Excitations in Biological and Artificial Antenna Complexes”, Photoinduced Charge Transfer, L. Rothberg, Editor (World Scientific, 2000).
  • S. Tretiak, A. Saxena, R. L. Martin, and A. R. Bishop, “Interchain Electronic Excitations in Poly(phenylenevinylene) (PPV) Aggregates”, J. Phys. Chem. B, 104, 7029 (2000).
  • S. Tretiak, C. Middleton, V. Chernyak, and S. Mukamel, “Bacteriochlorophyll and Carotenoid Excitonic Couplings in the LH2 System of Purple Bacteria”, J. Phys. Chem. B, 104, 9540 (2000).
  • S. Tretiak, A. Saxena, R. L. Martin, and A. R. Bishop, “CEO/semiempirical calculations of uv-visible spectra in conjugated molecules”, Chem. Phys. Lett, 331, 561 (2000).
  • S. Tretiak “Collective Electronic Excitations in Spectroscopy of Conjugated and Aggregated Molecules”, Ph.D. Thesis, University of Rochester (1999).
  • E. V. Tsiper, V. Chernyak, S. Tretiak, and S. Mukamel, “Ground-state density-matrix algorithm for excited-state adiabatic surfaces: application to polyenes”, Chem. Phys. Lett., 302, 77 (1999).
  • E. Y. Poliakov, V. Chernyak, S. Tretiak, and S. Mukamel, “Exciton-scaling and optical excitations of self-similar Phenylacetylene Dendrimers”, J. Chem. Phys., 110, 8161 (1999).
  • E. V. Tsiper, V. Chernyak, S. Tretiak, and S. Mukamel, “Density-matrix-spectroscopic-algorithm for excited state adiabatic surfaces and molecular dynamics of a protonated Schiff base”, J. Chem. Phys., 110, 8328 (1999).
  • S. Tretiak, V. Chernyak, and S. Mukamel, “Electronic screening in second order optical polarizabilities of elongated donor/acceptor polyenes”, Chem. Phys., 245, 145 (1999).
  • J. Ern, A. T. Bens, H.-D. Martin, S. Mukamel, D. Schmid, S. Tretiak, E. Tsiper and C. Kryschi, “Reaction dynamics of photochromic dithienylethene derivates”, Chem. Phys., 246, 115 (1999).
  • V. Chernyak, E. Y. Poliakov, S. Tretiak, and S. Mukamel, “Localized optical excitations and two-exciton spectroscopy of phenylacetylene Dendrimers”, in Dynamics in Small Confining Systems IV, Mat. Res. Soc. Proc., J. M. Drake, G. S. Grest, J. Klafter, and R. Kopleman Eds., vol. 543, 327 (1999).
  • V. Chernyak, E. Y. Poliakov, S. Tretiak, and S. Mukamel, “Two-exciton states and spectroscopy of phenylacetylene dendrimers”, J. Chem. Phys., 111, 4158 (1999).
  • S. Tretiak, W. M. Zhang, V. Chernyak, and S. Mukamel, “Excitonic couplings and electronic coherence in bridged naphthalene dimers”, Proc. Nat. Acad. Sci. USA, 96, 13003 (1999).
  • S. Tretiak, V. Chernyak, and S. Mukamel, “Origin, Scaling, and Saturation of Second Order Polarizabilities in Donor/Acceptor Polyenes”, Chem. Phys. Lett., 287, 75 (1998).
  • S. Tretiak, V. Chernyak, and S. Mukamel, “Localized Electronic Excitations in Phenylacetylene Dendrimers”, J. Phys. Chem. B, (journal cover page) 102, 3310 (1998). [FEATURE ARTICLE]
  • G. C. Bazan, W. J. Oldham, Jr., R. J. Lachicotte, S. Tretiak, V. Chernyak, and S. Mukamel, “Stilbenoid Dimers: Dissection of a Paracyclophane Chromophore”, J. Am. Chem. Soc., 120, 9188 (1998).
  • S. Tretiak, V. Chernyak, and S. Mukamel, “Excited electronic states of carotenoids: Time-dependent density-matrix-response algorithm”, Int. J. Quant. Chem., 70, 711 (1998).
  • S. Tretiak, V. Chernyak, and S. Mukamel, “Real-space analysis of electronic excitations in free-base (H2P) and magnesium (MgP) porphins”, Chem. Phys. Lett., 297, 357 (1998).
  • T. Meier, S. Tretiak, V. Chernyak, and S. Mukamel, “Electronic-Oscillator Analysis of Femtosecond Four-Wave Mixing in Conjugated Polyenes”, Phys. Rev. B, 55, 4960 (1997).
  • S. Mukamel, S. Tretiak, Th. Wagersreiter, and V. Chernyak, “Electronic-Coherence and Collective Optical Excitations of Conjugated Molecules”, Science, 277, 781 (1997).
  • S. Tretiak, V. Chernyak, and S. Mukamel, “Two-Dimensional Real-Space Analysis of Optical Excitations in Acceptor-Substituted Carotenoids”, J. Am. Chem. Soc., 119, 11408 (1997).
  • S. Tretiak, V. Chernyak, and S. Mukamel, “Collective Electronic Oscillators for Nonlinear Optical Response of Conjugated Molecules”, Chem. Phys. Lett., 259, 55 (1996).
  • S. Tretiak, V. Chernyak, and S. Mukamel, “Recursive Density-Matrix-Spectral-Moment Algorithm for Molecular Nonlinear Polarizabilities”, J. Chem. Phys., 105, 8914 (1996).
  • S. Tretiak, V. Chernyak, and S. Mukamel, “Chemical Bonding and Size-Scaling of Nonlinear Polarizabilities of Conjugated Polymers”, Phys. Rev. Lett., 77, 4656 (1996).
  • Fellows Prize [2010], Los Alamos National Laboratory
  • Slansky Fellow Award [2001], Los Alamos National Laboratory
  • LANL Director’s Post-Doctoral Fellowship [1999-2001], Los Alamos National Laboratory
  • Arnold Weissberger Graduate Fellowship [1997-1998], Department of Chemistry, University of Rochester
  • 1996 Graduate Student Award in Computational Chemistry supported by American Chemical Society Division of Physical Chemistry, the Subdivision of Theoretical Chemistry,IBM, and the Cornell Theory Center
  • Elon Huntington Hooker Graduate Fellowship [1996-1997], Department of Chemistry,University of Rochester
  • Sherman Clarke Fellowship [1996-1997], Department of Chemistry, University of Rochester
  • ’Red Diploma’ (Diploma with Honor), Moscow Institute of Physics and Technology,Dolgoprudny, Russia, June 1994.

Сomputational chemistry and materials modeling
Number of ECTS credits: 3
Course Classification: Science, Technology, and Engineering

Description:
The course will provide a graduate level overview of modern atomistic computer simulations used to model, understand and predict the properties of realistic technologically important materials. The class will emphasize use of practical techniques, algorithms and programs to bridge theory and applications, from the discovery of materials to their use in real-world technologies.

The lectures will start with an introduction of classical models, gradually moving on to increasingly more complex quantum mechanical and dynamical theories. In particular, the topics will include:

  • energy models from classical potentials to first-pronciples approaches;
  • density functional theory and wavefunction methosds;
  • errors and accuracy of quantitative predictions: thermodynamic ensembles, Monte Carlo sampling and molecular dynamics simulations;
  • exited state and energy/charge transport properties; and
  • coarse-graining approaches and mesoscale models.

Upon completion of this course the student will be able to:

  • explain the fundamentals of the modern computational methods for molecular, nano- and meso-scale materials modeling that cover a wide time and length scales;
    compare and contrast topics in computational materials science in terms of similarities and differences among available methods as well as their strengths and limitations;
  • use commercial and free/copyleft (GNU) modeling and visualization software for materials science studiesl
  • spply fundatmental knowledge about material modeling via computer simulations including terminology, key concepts, methods and topics of study;
  • select a computational method(s) appropriate for a given materials modeling study;
  • interpret the results of simulations;
  • communicate, orally or through writing, the results of simulations to experimentalists and materials scientists.

ФИО: Третьяк Сергей Александрович

Занимаемая должность (должности): Профессор

Преподаваемые дисциплины: Вычислительная химия и моделирование материалов

Ученая степень: PhD, химия, 1998 г., Университет Рочестера, США; кандидат физико-математически наук, 1994 г., Московский Физико-Технический институт

Ученое звание (при наличии): нет

Наименование направления подготовки и/или специальности: Физика, химия

Данные о повышении квалификации и/или профессиональной переподготовке (при наличии): нет

Общий стаж работы: 17 лет

Стаж работы по специальности: 17 лет