Oleg Prezhdo

Oleg V. Prezhdo (born 1970)[1][2] is a Ukrainian–American physical chemist whose research focuses on non-adiabatic molecular dynamics and time-dependent density functional theory (TDDFT).[3] 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.[4] Since 2014, he is a professor of chemistry and of physics & astronomy at the University of Southern California.

Oleg V. Prezhdo
Born1970
NationalityUkrainian/American
Known forTheoretical methods in Quantum Chemistry
Academic background
Alma materYale University, UT Austin, Kharkov National University
ThesisQuantum-classical approaches for simulation of non-adiabatic chemical dynamics in solution
Doctoral advisorP. J. Rossky
Academic work
DisciplineQuantum Chemist, Physicist
InstitutionsUniversity of Southern California, University of Rochester, University of Washington

Education and career

Born in Kharkov, Ukraine,[1] 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.[1]

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.[1] 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.[5] 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.[6] A quantum-classical formalism based on the Bohmian interpretation of quantum mechanics was proposed.[7] A broad spectrum of techniques for nonadiabatic molecular dynamics was developed and implemented [8][9] within real-time time-dependent density functional theory.[10][11] The techniques include the stochastic mean-field [12] and decoherence induced surface hopping [13] 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 [14] that deterministically incorporates decoherence into Ehrenfest dynamics; global flux surface hopping [15] that treats accurately super-exchange and many-particle transitions; and Liouville space formulations of surface hopping [15][16] 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 [17][18] and developed a statistical mechanical theory for electro-optic properties of organic photoactive materials.[19]

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,[20] 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,[21][22] and demonstrated a new mechanism of multiple exciton generation.[23] The latter process was compared to singlet fission in molecular crystals.[24] In collaboration with experimentalists, Prezhdo demonstrated the new, Auger-assisted electron transfer mechanism,[25] 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 [26] that was confirmed experimentally a year later.[27] Prezhdo and co-workers pioneered studies of charge carrier dynamics in hybrid organic-inorganic perovskites [28][29] that are currently considered the most promising solar cell material. Prezhdo investigated excited state processes in nanoscale carbon materials, including fullerenes,[24] carbon nanotubes [30][31] and graphene.[32] Subsequently, the work expanded into studies of other 2-dimensional materials such as transition metal dichalcogenides.[33][34] 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.

In addition to the main research efforts focusing on theory and simulation of quantum dynamics in the condensed phase, Prezhdo works in a number of other areas. He studied ion transport in nanoscale carbon materials used as electrodes in batteries and supercapacitors.[35] He modeled the effect of confinement on liquid-gas phase transition and critical phenomena, and proposed a protocol for drug delivery inside carbon nanotubes, combining nanotube optical and hydrophobic properties.[36] Prezhdo was the first to demonstrate how graphene nanopores can be used to determine DNA sequence, proposing two complementary detection mechanisms.[37] He investigated ionic liquids [38][39] and their application to exfoliation of graphene [40] and black phosphorus.[41] Prezhdo proposed a mechanism for retinol isomerization in the dark.[42] He co-developed the most widely used analytic model of the biological catch-bond, derived multiple universal relationships that are used by experimentalists, and made intriguing predictions for new experiments.[43][44] While investigating atmospheric chemistry, he rationalized the surprising insensitivity of the ozone layer photochemistry to the properties of liquid media (hydrogen-bonding vs. polar vs. non-polar) and explained the large differences of the photochemistry in gas, liquid and solid environments.[45] Using explicitly correlated Gaussian, Prezhdo studied exotic states of matter, modeling electron-phonon dynamics in high-temperature superconductors,[46] and characterizing excited states of positronic atoms to open a new route to experimental verification of stability of positronic systems.[47]

With Alexey Akimov (now at the University of Buffalo, NY), Prezhdo developed the PYXAID[48] program for non-adiabatic molecular dynamics simulations in condensed matter systems. A Python extension for ab initio real-time electron-nuclear dynamics, PYXAID is released under the GNU General Public License. Its main functionality is to study charge and energy transfer and relaxation kinetics in condensed matter and nanoscale materials. PYXIAD can handle systems composed of several hundreds of atoms and involving thousands of electronic states. The source code and majority of the work for PYXAID was done by Akimov, then a post-doc in his group.

Prezhdo has co-authored more than 350 publications.

Awards and societies

In 2008, he was elected Fellow of the American Physical Society for the "development of novel methodology for quantum mechanical dynamics with applications to elucidate chemical behavior in complex systems".[49] His other awards and fellowships include New Faculty Award from The Camille and Henry Dreyfus Foundation (1998), Research Innovation Award from Research Corporation (1999), an Alfred P. Sloan Fellowship (2001), CAREER Award of the National Science Foundation (2001), Fellowship of the Japanese Society for the Promotion of Science, Kyoto University (2007), Promising Scientist Prize from the Centre de Mécanique Ondulatoire Appliquée, Kanazawa, Japan (2011), and the Friedrich Wilhelm Bessel Research Award of the Humboldt Foundation (2015).[2]

As of 2018, he serves as an editor for the Journal of Physical Chemistry Letters[50] (since 2011) and Surface Science Reports[51] (since 2012); he was an editor of the Journal of Physical Chemistry (from 2008).[1] He has held invited professorships and visiting positions in University of Évry Val d'Essonne, Paris, France (2004), Max Planck Institute for the Physics of Complex Systems, Dresden, Germany (2005–06), Kyoto University (2007), Université Paris Est (2011), Kharkiv National University, Ukraine (2014), Beijing Normal University (2016–17) as well as Donostia International Physics Center, San Sebastian, Spain (2016–17).

Selected publications

References
  1. "Oleg Prezhdo". NanoHub. Retrieved 30 March 2018.
  2. "Positive selection decisions since March 2013: Friedrich Wilhelm Bessel Research Award". Humboldt Foundation. Retrieved 30 March 2018.
  3. Prezhdo Group
  4. ResearchGate Oleg_Prezhdo
  5. O. V. Prezhdo and V. V. Kisil, "Mixing quantum and classical mechanics", Phys. Rev. A 56, 162 (1997)
  6. O. V. Prezhdo, "Quantized Hamilton dynamics", Perspective Article, Theor. Chem. Acc., vol. "New Perspectives in Theoretical Chemistry", 116, 206 (2006)
  7. O. V. Prezhdo, C. Brooksby, "Quantum backreaction via the Bohmian particle", Phys. Rev. Lett., 86 3215 (2001)
  8. 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)
  9. 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)
  10. 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)
  11. 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)
  12. O. V. Prezhdo, “Mean field approximation for the stochastic Schrodinger equation”, J. Chem. Phys. 111 8366 (1999)
  13. H. M. Jaeger, S. Fisher, O. V. Prezhdo, “Decoherence induced surface hopping”, J. Chem. Phys., 137, 22A545 (2012)
  14. 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)
  15. L. J. Wang, A. E. Sifain, O. V. Prezhdo, “Fewest switches surface hopping in Liouville space”, J. Phys. Chem. Lett., 6, 3827-3833 (2015)
  16. L. J. Wang, A. E. Sifain, O. V. Prezhdo, “Communication: Global flux surface hopping in Liouville space”, J. Chem. Phys., 143, 191102 (2015)
  17. 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)
  18. 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)
  19. Y. V. Pereverzev, O. V. Prezhdo, L. R. Dalton, “Macroscopic order and electro-optic response of dipolar chromophore-polymer materials”, ChemPhysChem, 5 1821 (2004)
  20. 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)
  21. 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)
  22. 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)
  23. 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)
  24. 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)
  25. 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)
  26. 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)
  27. 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)
  28. 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)
  29. 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)
  30. 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)
  31. 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)
  32. 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)
  33. 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)
  34. R. Long, O. V. Prezhdo, “Quantum coherence facilitates efficient charge separation at a MoS2/MoSe2 van der Waals junction”, Nano Lett., 16, 1996 (2016)
  35. O. N. Kalugin, V. V. Chaban, V. V. Loskutov, O. V. Prezhdo, “Uniform diffusion of acetonitrile inside carbon nanotubes favors supercapacitor performance”, Nano Lett., 8, 2126 (2008)
  36. V. V. Chaban, O. V. Prezhdo, “Water boiling inside carbon nanotubes: towards efficient drug release”, ACS Nano, 5, 5647 (2011)
  37. T. Nelson, B. Zhang, O. V. Prezhdo, “Detection of nucleic acids with graphene nanopores: Ab initio characterization of a novel sequencing device”, Nano Lett., 10, 3237 (2010)
  38. V. V. Chaban, O. V. Prezhdo, “Water phase diagram is significantly altered by imidazolium ionic liquid”, J. Phys. Chem. Lett., 5, 1623 (2014)
  39. V. V. Chaban, O. V. Prezhdo, “Nanoscale carbon greatly enhances mobility of a highly viscous ionic liquid”, ACS Nano, 8, 8190-8197 (2014)
  40. V. V. Chaban, E. E. Fileti, O. V. Prezhdo, “Exfoliation of graphene in ionic liquids: pyridinium versus pyrrolidinium”, J. Phys. Chem. C, 121, 911-917 (2017)
  41. V. V. Chaban, E. E. Fileti, O. V. Prezhdo, “Imidazolium ionic liquid mediates black phosphorus exfoliation while preventing phosphorene decomposition”, ACS Nano, 11, 6459-6466 (2017)
  42. J. K. McBee, V. Kuksa, R. Alvarez, A. R. de Lera, O. Prezhdo, F. Haeseleer, I. Sokal and K. Palczewski, “Isomerization of all-trans-retinol to cis-retinols in bovine retinal pigment epithelial cell: dependence on the specificity of retinoid-binding proteins”, Biochemistry 39, 11370 (2000)
  43. Y. V. Pereverzev, O. V. Prezhdo, M. Forero, W. E. Thomas, E. V. Sokurenko, “The two-pathway model for the catch-slip transition in biological adhesion”, Biophys. J., 89 1446 (2005)
  44. Y. V. Pereverzev, O. V. Prezhdo, “Dissociation of biological catch-bond by periodic perturbation”, Biophys. J – Biophys. Lett., 91, L19 (2006)
  45. C. Brooksby, O. V. Prezhdo, P. J. Reid, “Molecular dynamics study of the weakly solvent dependent relaxation dynamics following chlorine dioxide (OClO) photoexcitation”, J. Chem. Phys., 119 9111-9120 (2003)
  46. R. Long, O. V. Prezhdo, “Time-domain ab initio modeling of electron-phonon relaxation in high-temperature cuprate superconductors”, J. Phys. Chem. Lett., 8, 193-198 (2017)
  47. S. Bubin, O. V. Prezhdo, “Excited states of positronic lithium and beryllium”, Phys. Rev. Lett., 111, 193401 (2013)
  48. Alexey V. Akimov and Oleg V. Prezhdo "The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems" J. Chem. Theory Comput., 2013, 9 (11), pp 4959–4972
  49. "APS Fellow Archive: P". American Physical Society. Retrieved 30 March 2018.
  50. "The Journal of Physical Chemistry Letters: Editorial Board". ACS. Retrieved 30 March 2018.
  51. Surface Science Reports - Editorial Board. Elsevier. Retrieved 30 March 2018.
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