Oleg V. Prezhdo (born 1970) is a Ukrainian–American physical chemist whose research focuses on non-adiabatic molecular dynamics and time-dependent density functional theory (TDDFT).Prezhdo Group His research interests range from fundamental aspects of semi-classical and quantum-classical physics to excitation dynamics in condensed matter and biological systems. His research group focuses on the development of new theoretical models and computational tools aimed at understanding chemical reactivity and energy transfer at a molecular level in complex condensed phase environment. Since 2014, he is a professor of chemistry and of physics & astronomy at the University of Southern California.
Education and career
Born in Kharkiv, Ukraine, Prezhdo obtained a Diploma in Theoretical Chemistry in 1991 under Anatoly V. Luzanov from the Kharkiv National University. He worked at the Kharkiv Polytechnic Institute for a year under Stanislav A. Tyurin. Prezhdo moved to the United States in 1993 for his graduate studies and received a Ph.D. from the University of Texas at Austin, working under Peter J. Rossky, in 1997. His doctoral research focused on various quantum-classical approaches in non-adiabatic dynamics in solution.
After a postdoctoral fellowship with John Tully at Yale University, he joined the University of Washington in 1998 as an assistant professor in the department of chemistry. In 2003, he became associate professor and then professor of chemistry (2005–10). In 2010, he moved to the University of Rochester, where he served as a professor of chemistry as well as an adjunct professor of physics. In 2014, he moved to the University of Southern California as a professor of chemistry and physics & astronomy.
Research Prezhdo's group focuses on theory and modeling of non-equilibrium phenomena in condensed phase systems. The research efforts comprise a coherent and unique combination of formal work and large-scale computer simulations, aiming to provide quantitative and qualitative explanations of experimental observations and puzzles and to suggest new experiments.
Fundamental studies span several related areas of quantum, semiclassical and statistical mechanics. Prezhdo explored Lie algebraic structures to couple quantum and classical mechanics.O. V. Prezhdo and V. V. Kisil, "Mixing quantum and classical mechanics", Phys. Rev. A 56, 162 (1997) A simple and powerful extension of classical Hamiltonian dynamics, named quantized Hamiltonian dynamics, was developed to include zero-point energy, tunneling, dephasing and other quantum effects into molecular dynamics simulations.O. V. Prezhdo, "Quantized Hamilton dynamics", Perspective Article, Theor. Chem. Acc., vol. "New Perspectives in Theoretical Chemistry", 116, 206 (2006) A quantum-classical formalism based on the Bohmian interpretation of quantum mechanics was proposed.O. V. Prezhdo, C. Brooksby, "Quantum backreaction via the Bohmian particle", Phys. Rev. Lett., 86 3215 (2001) A broad spectrum of techniques for nonadiabatic molecular dynamics was developed and implemented A. V. Akimov, O. V. Prezhdo, "The PYXAID program for non-adiabatic molecular dynamics in condensed matter systems", J. Chem. Theor. Comp., 9, 4959 (2013)A. V. Akimov, O. V. Prezhdo, "Advanced capabilities of the PYXAID program: integration schemes, decoherence effects, multiexcitonic states, and field-matter interaction", J. Chem. Theor. Comp., 10, 789 (2014) within real-time time-dependent density functional theory.S. Pal, D. J. Trivedi, A. V. Akimov, B. Aradi, T. Frauenheim, O. V. Prezhdo, "Nonadiabatic molecular dynamics for thousand atom systems: a tight-binding approach toward PYXAID", J. Chem. Theor. Comp., 12, 1436-1448 (2016)C. F. Craig, W. R. Duncan, O. V. Prezhdo, "Trajectory surface hopping in the time-dependent Kohn-Sham theory for electron-nuclear dynamics", Phys. Rev. Lett., 95 163001 (2005) The techniques include the stochastic mean-field O. V. Prezhdo, “Mean field approximation for the stochastic Schrodinger equation”, J. Chem. Phys. 111 8366 (1999) and decoherence induced surface hopping H. M. Jaeger, S. Fisher, O. V. Prezhdo, “Decoherence induced surface hopping”, J. Chem. Phys., 137, 22A545 (2012) approaches, which incorporate quantum decoherence that drastically change timescales of non-equilibrium processes in condensed phase systems and naturally leads to the widely used surface-hopping concept; coherence penalty functional A. V. Akimov, R. Long, O. V. Prezhdo, “Coherence penalty functional: A simple method for adding decoherence in Ehrenfest dynamics”, J. Chem. Phys., 140, 194107 (2014) that deterministically incorporates decoherence into Ehrenfest dynamics; global flux surface hopping L. J. Wang, A. E. Sifain, O. V. Prezhdo, “Fewest switches surface hopping in Liouville space”, J. Phys. Chem. Lett., 6, 3827-3833 (2015) that treats accurately super-exchange and many-particle transitions; and Liouville space formulations of surface hopping L. J. Wang, A. E. Sifain, O. V. Prezhdo, “Communication: Global flux surface hopping in Liouville space”, J. Chem. Phys., 143, 191102 (2015) that treat populations and coherences on equal footing, and describe super-exchange and many-particle transitions. In collaboration, Prezhdo proposed many-body measures of hole-particle distributions, entropy and entanglement for the electronic structure theory A. V. Luzanov, O. V. Prezhdo, “High-order entropy measures and spin-free quantum entanglement for molecular problems”, Special Issue in honor of Peter Pulay, Mol. Phys. 105, 2879 (2007)A. V. Luzanov, O. V. Prezhdo, “Irreducible charge density matrices for analysis of many-electron wavefunctions”, Int. J. Quantum Chem., Special issue in honor of John Popple, 102 583 (2005) and developed a statistical mechanical theory for electro-optic properties of organic photoactive materials.Y. V. Pereverzev, O. V. Prezhdo, L. R. Dalton, “Macroscopic order and electro-optic response of dipolar chromophore-polymer materials”, ChemPhysChem, 5 1821 (2004)
The advances in non-adiabatic molecular dynamics and time-dependent density functional theory allowed Prezhdo and his group to model quantum dynamics in a broad range of condensed phase and nanoscale materials. Prezhdo pioneered time-dependent modeling of photo-induced electron transfer, relaxation and recombination in dye-sensitized semiconductors that form the basis for Gratzel solar cells,W. Stier and O. V. Prezhdo, “Non-adiabatic molecular dynamics simulation of light-induced electron transfer from an anchored molecular electron donor to a semiconductor acceptor”, J. Phys. Chem. B, 106 8047 (2002) providing a unified description for understanding molecule/bulk, organic/inorganic interfaces. The two components are traditionally described by different scientific communities, chemists, and physicists, often using opposing concepts. Prezhdo studied charge carrier dynamics in semiconductor quantum dots, rationalized the absence of the phonon-bottleneck,S. V. Kilina, D. S. Kilin, O. V. Prezhdo, “Breaking the phonon bottleneck in PbSe and CdSe quantum dots: time-domain density functional theory of charge carrier relaxation”, ACS-Nano, 3, 93 (2009)S. V. Kilina, A. J. Neukirch, B. F. Habenicht, D. S. Kilin, O. V. Prezhdo, “Quantum Zeno effect rationalizes the phonon bottleneck in semiconductor quantum dots”, Phys. Rev. Lett., 110, 180404 (2013) and demonstrated a new mechanism of multiple exciton generation.C. M. Isborn, S. V. Kilina, X. Li, O. V. Prezhdo, “Generation of multiple excitons in PbSe and CdSe quantum dots by direct photoexcitation: first-principles calculations on small PbSe and CdSe clusters”, J. Phys. Chem. C, 112, 18291 (2008) The latter process was compared to singlet fission in molecular crystals.A. V. Akimov, O. V. Prezhdo, “Non-adiabatic dynamics of charge transfer and singlet fission at the pentacene/C60 interface”, J. Am. Chem. Soc., 136, 1599 (2014) In collaboration with experimentalists, Prezhdo demonstrated the new, Auger-assisted electron transfer mechanism,H. Zhu, Y. Yang, K. Hyeon-Deuk, M. Califano, N. Song, Y. Wang, W. Zhang, O. V. Prezhdo, T. Lian, “Auger-assisted electron transfer from photoexcited semiconductor quantum dots”, Nano Lett., 14, 1263 (2014) which is common in nanoscale materials, because they exhibit both significant excitonic interaction and high densities of states. While investigating plasmonic properties of metal nanoparticles, Prezhdo predicted instantaneous photo-induced charge separation R. Long, O. V. Prezhdo, “Instantaneous generation of charge-separated state on TiO2 surface sensitized with plasmonic nanoparticles”, J. Am. Chem. Soc., 136, 4343 (2014) that was confirmed experimentally a year later.K. Wu, J. Chen, J. R. McBride, T. Lian, “Efficient hot-electron transfer by a plasmon-induced interfacial charge-transfer transition”, Science 349, 632 (2015) Prezhdo and co-workers pioneered studies of charge carrier dynamics in hybrid organic-inorganic perovskites R. Long, O. V. Prezhdo, “Dopants control electron-hole recombination at perovskite-TiO2 interfaces: ab initio time-domain study”, ACS Nano, 9, 11143-11155 (2015)R. Long, J. Liu, O. V. Prezhdo, “Unravelling the effects of grain boundary and chemical doping on electron-hole recombination in CH3NH3PbI3 perovskite by time-domain atomistic simulation”, J. Am. Chem. Soc., 138, 3884-3890 (2016) that are currently considered the most promising solar cell material. Prezhdo investigated excited state processes in nanoscale carbon materials, including fullerenes, carbon nanotubes B. F. Habenicht, C. F. Craig, O. V. Prezhdo, “Electron and hole relaxation dynamics in a semiconducting carbon nanotube”, Phys. Rev. Lett. 96 187401 (2006)B. F. Habenicht, O. V. Prezhdo, “Nonradiative quenching of fluorescence in a semiconducting carbon nanotube: a time-domain ab initio study”, Phys. Rev. Lett., 100, 197402 (2008) and graphene.R. Long, N. English, O. V. Prezhdo, “Photo-induced charge separation across the graphene−TiO2 interface is faster than energy losses: a time-domain ab initio analysis”, J. Am. Chem. Soc., 134, 14238 (2012) Subsequently, the work expanded into studies of other 2-dimensional materials such as transition metal dichalcogenides.Z. G. Nie, R. Long, L. F. Sun, C. C. Huang, J. Zhang, Q. H. Xiong, D. W. Hewak, Z. X. Shen, O. V. Prezhdo, Z. H. Loh, “Ultrafast carrier thermalization and cooling dynamics in few-layer MoS2”, ACS Nano, 8, 10931-10940 (2014)R. Long, O. V. Prezhdo, “Quantum coherence facilitates efficient charge separation at a MoS2/MoSe2 van der Waals junction”, Nano Lett., 16, 1996 (2016) During his studies of excited state dynamics in condensed matter and nanoscale systems, Prezhdo pays particular attention to realistic aspects of the materials, including defects, dopants, interfaces, grain boundaries, non-stoichiometric composition, etc.