Personal Websites

Sergey V. Levchenko

2008-2018 Group Leader, Theory Department, Fritz Haber Institute of the Max Planck Society, Berlin, Germany, advisor: Matthias Scheffler
2005-2008 Postdoctoral fellow, University of Pennsylvania, Philadelphia, PA, USA, advisor: Andrew M. Rappe
2005 Ph.D., “Equation-of-motion coupled-cluster model with single and double substitutions: Theory and applications”, advisor: Anna I. Krylov, Department of Chemistry, University of Southern California, Los Angeles, CA, USA
1998 M.Sc. in applied physics and mathematics with honors, “ Non-quasineutrality effects in electronic magnetic hydrodynamics“, advisor: A.V. Gordeev, Moscow Institute of Physics and Technology, Moscow, Russia
1996 B.Sc. in applied physics and mathematics, Moscow Institute of Physics and Technology

Ab initio electronic-structure methods (quantum chemistry, DFT); ab initio atomistic thermodynamics; first-principles multiscale methods (kinetic Monte Carlo); interactions of atoms and molecules at surfaces; computational heterogeneous catalysis and electrochemistry; defects at surfaces and interfaces; polarons; artificial intelligence for materials science; conversion of methane and carbon dioxide; polar surfaces; ferroelectric materials; batteries.

(the up-to-date list is here)

  1. S. Kokott, S. V. Levchenko, P. Rinke, M. Scheffler, “First-principles supercell calculations of small polarons with proper account for long-range polarization effects”, New J. Phys. 20, 033023 (2018)
  1. S. Liu, D. Baugh, K. Motobayashi, X. Zhao, S. V. Levchenko, S. Gawinkowski, J. Waluk, L. Grill, M. Persson, T. Kumagai, “Anharmonicity in a double hydrogen transfer reaction studied in a single porphycene molecule on a Cu (110) surface”, Phys. Chem. Chem. Phys. 20, 12112 (2018)
  1. S. Bhattacharya, D. Berger, K. Reuter, L. M. Ghiringhelli, and S. V. Levchenko, “Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces”, Phys. Rev. Mater. 1, 071601 (2017)
  1. L. M. Ghiringhelli, C. Carbogno, S. Levchenko, F. Mohamed, G. Huhs, M. Lüders, M. Oliveira, and M. Scheffler, “Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats”, npj Comput. Mater. 3, 46 (2017)
  1. L. M. Ghiringhelli, J. Vybiral, E. Ahmetcik, R. Ouyang, S. V. Levchenko, C. Draxl, and M. Scheffler, “Learning physical descriptors for materials science by compressed sensing”, New J. Phys. 19, 023017 (2017)
  1. S. Alarcón Villaseca, A. Ormeci, S. V. Levchenko, R. Schlögl, Y. Grin, M. Armbrüster, “CO Adsorption on GaPd — Unravelling the Chemical Bonding in Real Space”, ChemPhysChem 18, 334 (2017)
  1. A. Mazheika and S. V. Levchenko, “Ni Substitutional Defects in Bulk and at the (001) Surface of MgO from First-Principles Calculations”, J. Phys. Chem. C 120, 26934 (2016)
  1. H. Kirsch, X. Zhao, Z. Ren, S. V. Levchenko, and R. K. Campen, “CH2 Stabilized at Steps on Ru (0001) by Coadsorbates”, J. Phys. Chem. C 120, 24724 (2016)
  1. L. M. Ghiringhelli, C. Carbogno, S. Levchenko, F. Mohamed, G. Huhs, M. Lüders, M. Oliveira, and M. Scheffler, “Towards a Common Format for Computational Material Science Data”, Ψk Scientific Highlight of the Month, No. 131 (July 2016)
  1. Y. Fujimori, X. Zhao, X. Shao, S. V. Levchenko, N. Nilius, M. Sterrer, H.-J. Freund, “Interaction of Water with the CaO (001) Surface”, J. Phys. Chem. C 120, 5565 (2016)
  1. S. Alarcón Villaseca, S. V. Levchenko, and M. Armbrüster, “CO adsorption on the GaPd () surface: a comparative DFT study using different functionals”, Phys. Chem. Chem. Phys. 18, 14390 (2016)
  1. S. V. Levchenko, X. Ren, J. Wieferink, R. Johanni, P. Rinke, V. Blum, and M. Scheffler, “Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework”, Comp. Phys. Comm. 192, 60 (2015)
  1. L. M. Ghiringhelli and S. V. Levchenko, “Strengthening gold–gold bonds by complexing gold clusters with noble gases”, Inorg. Chem. Commun. 55, 153 (2015)
  1. N. A. Richter, F. Stavale, S. V. Levchenko, N. Nilius, H.-J. Freund, and M. Scheffler, “Defect complexes in Li-doped MgO”, Phys. Rev. B 91, 195305 (2015)
  1. X. Zhao, X. Shao, Y. Fujimori, S. Bhattacharya, L. M. Ghiringhelli, H.-J. Freund, M. Sterrer, N. Nilius, and S. V. Levchenko, “Formation of water chains on CaO (001): What drives the 1D growth?”, J. Phys. Chem. Lett. 6, 1204 (2015)
  1. L. M. Ghiringhelli, J. Vybiral, S. V. Levchenko, C. Draxl, and M. Scheffler, “Big data of materials science: Critical role of the descriptor”, Phys. Rev. Lett. 114, 105503 (2015)
  1. Y. Shao et al., “Advances in molecular quantum chemistry contained in the Q-Chem 4 program package”, Mol. Phys. 113, 184 (2015)
  1. S. Bhattacharya, S.V. Levchenko, L.M. Ghiringhelli, and M. Scheffler, “Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: Benchmark of cascade genetic algorithms”, New J. Phys. 16, 123016 (2014).
  1. H. Kirsch, X-h. Zhao, Z-f. Ren, S.V. Levchenko, M. Wolf and R.K. Campen, “Controlling CH2dissociation on Ru(0001) through surface site blocking by adsorbed hydrogen”, J. Catal. 320, 89 (2014).
  1. N.A. Richter, S. Sicolo, S.V. Levchenko, J. Sauer, and M. Scheffler, “Concentration of Vacancies at Metal Oxide Surfaces: Case Study of MgO (100)”, Phys. Rev. Lett. 111, 045502 (2013).
  1. N. Marom, R.A. DiStasio Jr., V. Atalla, S. Levchenko, A.M. Reilly, J.R. Chelikowsky, L. Leiserowitz, and A. Tkatchenko, “Many-Body Dispersion Interactions in Molecular Crystal Polymorphism”, Angew. Chem. Int. Ed. 52, 6629-6632 (2013).
  1. S. Bhattacharya, S. Levchenko, L.M. Ghiringhelli, and M. Scheffler, “Stability and Metastability of Clusters in a Reactive Atmosphere: Theoretical Evidence for Unexpected Stoichiometries of MgMOx”, Phys. Rev. Lett. 111, 135501 (2013).
  1. M. A. Méndez Polanco, I. Grinberg, A. M. Kolpak, S. V. Levchenko, C. Pynn, and A. M. Rappe, “Stabilization of highly polarized PbTiO3 nanoscale capacitors due to in-plane symmetry breaking at the interface”, Phys. Rev. B 85, 214107 (1-7) (2012).
  1. L. O. Paz-Borbón, G. Barcaro, A. Fortunelli, and S. V. Levchenko, “AuN clusters (N = 1-6) supported on MgO(100) surfaces: Effect of exact exchange and dispersion interactions on adhesion energies”, Phys. Rev. B 85, 155409 (2012).
  1. L. Jiang, S.V. Levchenko and A.M. Rappe, “Rigorous Definition of Oxidation States of Ions in Solids”, Phys. Rev. Lett. 108, 166403 (2012).
  1. S. Arndt, G. Laugel, S. Levchenko, R. Horn, M. Baerns, M. Scheffler, R. Schlögl, and R. Schomäcker, “A Critical Assessment of Li/MgO-Based Catalysts for the Oxidative Coupling of Methane”, Catal. Rev. Sci. Eng. 53, 424 (2011).
  1. P. Myrach, N. Nilius, S.V. Levchenko, A. Gonchar, T. Risse, K.-P. Dinse, L. A. Boatner, W. Frandsen, R. Horn, H.-J. Freund, R. Schlögl, M. Scheffler, “Temperature-Dependent Morphology, Magnetic and Optical Properties of Li-Doped MgO”, ChemCatChem 2, p. 854-862 (2010).
  1. S.V. Levchenko and A.M. Rappe, “Influence of ferroelectric polarization on the equilibrium stoichiometry of lithium niobate (0001) surfaces”, Phys. Rev. Lett., 100, p. 256101 1-4, (2008).
  1. M.W. Lee, S.V. Levchenko, and A.M. Rappe, “Force calculation of polyatomic molecules in quantum Monte Carlo using Pulay’s corrections”, Mol. Phys., 105, 2493-2497 (2007).
  1. A. I. Krylov, L. V. Slipchenko, and S. V. Levchenko, “Breaking the curse of the non-dynamical correlation problem: The spin-flip method”, ACS Symposium Series, 958, 89 – 102 (2007).
  1. Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S.T. Brown, A.T.B. Gilbert, L.V. Slipchenko, S.V. Levchenko, D.P. O’Neill, R.A. Distasio Jr., R.C. Lochan, T. Wang, G.J.O. Beran, N.A. Besley, J.M., Herbert, C.Y. Lin, T. Van Voorhis, S.H. Chien, A. Sodt, R.P. Steele, V.A. Rassolov, P.E. Maslen, P.P. Korambath, R.D. Adamson, B. Austin, J. Baker, E.F.C. Byrd, H. Dachsel, R.J. Doerksen, A. Dreuw, B.D. Dunietz, A.D. Dutoi, T.R. Furlani, S.R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R.Z. Khalliulin, P. Klunzinger, A.M. Lee, M.S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E.I. Proynov, P.A. Pieniazek, Y.M. Rhee, J. Ritchie, E. Rosta, C.D. Sherrill, A.C. Simmonett, J.E. Subotnik, H. L. Woodcock III, W. Zhang, A.T. Bell, A.K. Chakraborty, D.M. Chipman, F.J. Keil, A. Warshel, W.J. Hehre, H.F. Schaefer III, J. Kong, A.I. Krylov, P.M.W. Gill, M. Head-Gordon, “Advances in methods and algorithms in a modern quantum chemistry program package”, Phys. Chem. Chem. Phys., 8, p. 3172 – 3191 (2006).
  1. L. Koziol, S.V. Levchenko, A.I. Krylov, “Beyond vinyl: Electronic structure of unsaturated propen-1-yl, propen-2-yl, 1-buten-2-yl, and trans-2-buten-2-yl hydrocarbon radicals”, J. Phys. Chem. A, 110, p. 2746-2758 (2006).
  1. S.V. Levchenko, H. Reisler, A.I. Krylov, O. Geßner, A. Stolow, H. Shi, and A.L.L. East, “Photodissociation dynamics of the NO dimer. I. Theoretical overview of the ultraviolet singlet excited states”, J. Chem. Phys. 125, p. 084301 (2006).
  1. O. Geßner, A.M.D. Lee, E.t-H. Chrysostom, J.P. Shaffer, H. Reisler, S.V. Levchenko, A. Krylov, J.G. Underwood, A.L.L. East, D.M. Wardlaw, C.C. Hayden, and A. Stolow, “Femtosecond coincidence imaging spectroscopy of a complex dissociation”, Science, 311 (5758), p. 219-222 (2006).
  1. S. V. Levchenko, Tao Wang, and A. I. Krylov, “Analytic gradients for the spin-conserving and spin-flipping equation-of-motion spin-flip coupled-cluster model with single and double substitutions”, J. Chem. Phys., 122, 224106 (2005).
  1. S. V. Levchenko and A. I. Krylov, “Equation-of-Motion Spin-Flip Coupled Cluster model with Single and Double substitutions: Theory and application to cyclobutadiene”, J. Chem. Phys., 120 (1), 175 (2004).
  1. S. V. Levchenko, A. V. Demyanenko, V. L. Dribinski, A. B. Potter, H. Reisler, and A. I. Krylov, “Rydberg-valence interactions in CH2Cl à CH2 + Cl photodissociation: Dependence of absorption probability on ground state vibrational excitation”, J. Chem. Phys., 118 (20), 9233 (2003).
  1. S. V. Levchenko and A. I. Krylov, “Electronic structure of halogen- substituted methyl radicals: Equilibrium geometries and vibrational spectra of  CH2Cl and CH2F”, Phys. Chem. A 106 (20), 5169 (2002).
  1. S. V. Levchenko and A. I. Krylov, “Electronic structure of halogen-substituted methyl radicals: Excited States of CH2Cl and CH2F”, J. Chem. Phys. 115 (16), 7485 (2001).
  1. A. V. Gordeev and S. V. Levchenko, “Relativistic electron-fluid model of an applied-B ion diode”, Plasma Phys. Reports 25 (3), 193 (1999).
  1. A. V. Gordeev and S. V. Levchenko, “Is the Abrikosov model applicable for describing electronic vortices in plasmas?”, JETP Letters 67 (7), 482 (1998).

2009/11 Alexander von Humboldt Fellowship
2004/05 USC Department of Chemistry Predoctoral Scholarship
2002/03 USC Department of Chemistry Predoctoral Scholarship
2000 Graduate Student Research Poster Extravaganza Award
1999 – 2001 College of Letters, Arts and Sciences merit fellowship
1998 M. Sc. with honors
1997 International Soros Science Education Program Award
1996 – 1997 Dean’s list

Phd students:
Mazitova Dina

Theoretical materials science

ФИО: Левченко Сергей Владимирович

Занимаемая должность (должности): Доцент

Преподаваемые дисциплины: Теоретическое материаловедение

Ученая степень: Ph.D., Университет Южной Калифорнии, Лос Анжелес, Калифорния, США

Ученое звание (при наличии): Ph.D.

Наименование направления подготовки и/или специальности: Физика

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

Общий стаж работы: 13 лет

Стаж работы по специальности: 13 лет