Sandia National Laboratories
Surface and Interface Sciences Department
Physical, Chemical & Nano Sciences
Computation, Computers, Information and Mathematics
Computer Science Research Institute
Center for Integrated Nanotechnologies
Energy & Infrastructure Future
Science, Technology & Engineering

Dr. O. A. von Lilienfeld, Senior Member of Technical Staff
Surface and Interface Sciences Department, 1114
Sandia National Laboratories
PO Box 5800, Mail Stop 1415
Albuquerque, New Mexico 87185-1415
Tel: +1 505 284 8829
Fax: +1 505 845 7442
E-mail: oavonliATsandiaDOTgov

-- to scientific and less scientific stuff

Beginning of Monte Carlo

Metropolis, Monte Carlo, and the MANIAC

Monte Carlo for Complex Chemical Systems: Towhee

Molecular induction of telomerase expression

Sandia's concentrating solar power efforts

Physics, a free publication providing commentary on exceptional PRLs and PRBs

DFT --- an introduction

CP2K run of ionized water

Home of the empirical dispersion calibrated (or corrected) atom centered potentials (eDCACPs) for improving the description of van-der-Waals forces within conventional GGA KS-DFT

Prof. Tuckerman's Course in Advanced Statistical Mechanics

Writing Articles

Prof. Mermin's Writing Physics

CP-Dyna-Mix-workshop in Paris, Apr 2006

CPMD-summerschool in Taiwan, Aug 2005

O. Anatole von Lilienfeld

Navigating Chemical Compound Space 2011 workshop homepage is up at IPAM, get the corresponding poster.

Loosely speaking, my research deals with the development and application of algorithms enabling rational compound design (RCD), i.e. the virtual identification and optimization of interesting materials/catalysts/drugs, involving areas and topics such as chemical space, (molecular) grand-canonical ensemble (density functional) theory, multi-scaling schemes, statistical mechanics (using electronic, atomistic, coarse-grained & empirical force-fields), molecular dynamics, defects, (molecular) crystals, surface chemistry, nano-objects etc. Here is a little overview talk: Multiscale schemes for the predictive description and virtual engineering of materials . My work is mostly based on combined statistical mechanics and electronic structure theory software, such as CPMD, SeqQuest, VASP, abinit, octopus, LAMMPS, QUANTUM ESPRESSO, and others.



  1. "Alchemical derivatives of reaction energetics", D. Sheppard, G. Henkelman, OAvL
    J. Chem. Phys. 133 084104 (2010)
  2. "Enol tautomers of Watson-Crick base pair models are metastable because of nuclear quantum effects", A. Pérez, M. E. Tuckerman, H. P. Hjalmarson, OAvL,
    J. Am. Chem. Soc. 132 11510 (2010).
  3. "Two and three-body interatomic dispersion energy contributions to binding in molecules and solids", OAvL, A. Tkatchenko,
    J. Chem. Phys 132 234109 (2010) (highlighted by VJBIO).
  4. "Long range interactions in nanoscale sciences", R. H. French, V. A. Parsegian, R. Podgornik, R. F. Rajter et al.,
    Rev. Mod. Phys 82 1887 (2010) (highlighted by VJNANO).
  5. "Translation of Walter Noll's ``Derivation of the Fundamental Equations of Continuum Thermodynamics from Statistical Mechanics''", R. B. Lehoucq, OAvL,
    Journal of Elasticity 100 5 (2010).
  6. "Molecular simulation of the thermal and transport properties of three alkali nitrate salts", S. Jayaraman, A. P. Thompson, OAvL, E. J. Maginn,
    Ind. Eng. Chem. Res. 49 559 (2010).

  7. "Simple intrinsic defects in gallium arsenide", P. A. Schultz and OAvL,
    Modelling Simul. Mater. Sci. Eng. 17 084007 (2009). (In focus issue: Challenges for first-principles based properties of defects in semiconductors and oxides)
  8. "Accurate ab initio energy gradients in chemical compound space", OAvL,
    J. Chem. Phys. 131 164102 (2009).
  9. "Ab initio molecular dynamics calculations of ion hydration free energies", K. Leung, S. B. Rempe and OAvL,
    J. Chem. Phys. 130 204507 (2009) (highlighted by VJBIO).

  10. "Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems", A. Tkatchenko and OAvL,
    Phys. Rev. B 78 045116 (2008).
  11. "Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials", OAvL and P. A. Schultz,
    Phys Rev B 77 115202 (2008).
  12. 2007

  13. "Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT", I-C. Lin, OAvL, M. D. Coutinho-Neto, I. Tavernelli, U. Rothlisberger,
    J. Phys. Chem. B 111 14346 (2007).
  14. "Tuning electronic eigenvalues of benzene via doping", V. Marcon, OAvL, D. Andrienko,
    J. Chem. Phys. 127 064305 (2007) (highlighted by VJBIO).
  15. "Study of weakly bonded carbon compounds using dispersion corrected density functional theory", E. Tapavicza, I-C. Lin, OAvL, I. Tavernelli, M. D. Coutinho, U. Rothlisberger,
    J. Chem. Theory Comput. 3 1673 (2007).
  16. "Spectroscopic properties of CCl3F calculated by density functional theory", OAvL, C. Leonard, N. C. Handy, S. Carter, M. B. Willeke, M. Quack,
    Phys. Chem. Chem. Phys. 9 5027 (2007).
  17. "Library of dispersion corrected atom centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ar and Kr", I-C. Lin, M. D. Coutinho-Neto, C. Felsenheimer, OAvL, I. Tavernelli and U. Rothlisberger,
    Phys. Rev. B 75 205131 (2007).
  18. "Alchemical variation of intermolecular energies according to molecular grand-canonical ensemble density functional theory", OAvL and M. E. Tuckerman,
    J. Chem. Theory Comput. 3 1083 (2007).
  19. 2006

  20. "Molecular grand-canonical ensemble density functional theory and exploration of chemical space", OAvL and M. E. Tuckerman,
    J. Chem. Phys. 125 154104 (2006).
  21. "Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory", A. Tkatchenko and OAvL,
    Phys. Rev. B 73 153406 (2006).
  22. "Coarse-grained interaction potentials for polyaromatic hydrocarbons", OAvL and D. Andrienko,
    J. Chem. Phys. 124 054307 (2006).
  23. 2005

  24. "Variational particle number approach for rational compound design", OAvL, R. Lins, U. Rothlisberger,
    Phys. Rev. Lett. 95 153002 (2005) (cover article). (highlighted by VJBIO)
  25. "Performance of optimized atom centered potentials for weakly bonded systems using density functional theory", OAvL, I. Tavernelli, U. Rothlisberger, D. Sebastiani,
    Phys. Rev. B 71 195119 (2005). (highlighted by VJBIO)
  26. "Variational optimization of effective atom centered potentials for molecular properties", OAvL, I. Tavernelli, U. Rothlisberger, D. Sebastiani,
    J. Chem. Phys. 122 14113 (2005). (highlighted by VJBIO)
  27. 2004

  28. "Optimization of effective atom centered potentials for London dispersion forces in density functional theory", OAvL, I. Tavernelli, U. Rothlisberger, D. Sebastiani,
    Phys. Rev. Lett. 93 153004 (2004). (highlighted by VJBIO)

Collaborators -- outside SNL


Sep 2010--- Senior Member of Technical Staff in the Surface and Interface Sciences Department at Sandia National Laboratories, New Mexico.
2007-2010 Truman Fellow in the Multiscale Dynamic Material Modeling Department at Sandia National Laboratories, New Mexico.
Spring 2007 Postdoctoral Research Fellow with Denis Andrienko (projectleader in Prof. K. Kremer's Theory of Polymers group), MPI Mainz, Germany.
2005-2007 Postdoctoral Research Fellow with Mark Tuckerman, Chemistry Department, NYU, New York.
Fall 2005 Postdoctoral Research Fellow at IPAM, UCLA, Los Angeles.
2002-2005 Doctoral studies, Röthlisberger group, ETH Zürich /EPF Lausanne, Switzerland. Download my doctoral thesis (EPFL).
Fall 2001 Photoacoustics research project in the Sigrist group, Institute for Quantum Electronics, Physics Department, ETH Zürich, Switzerland.
Spring 2001 Erasmus exchange diploma thesis in the group of Prof. N. C. Handy at the University of Cambridge, UK, and in the group of Prof. M. Quack, Laboratory of Physical Chemistry, ETH Zürich, Switzerland. Download my diploma thesis (ETHZ/University of Cambridge).
1999-2001 Undergraduate chemistry studies at the Chemistry Department, ETH Zürich, Switzerland.
1998-1999 ECPM, Strasbourg, France.
1996-1998 Chemie Fakultät, Universität Leipzig, Germany.
1992-1996 Grimmelshausen Gymnasium Gelnhausen, Gelnhausen, Germany.
-1992 Freie Waldorfschule Wetterau, Bad Nauheim, Germany.


Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000

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NEWS 2010

Aug: Reactive Alchemy Image placeholder Alchemical changes and derivatives of reaction energetics are computed, and used to efficiently predict promising catalyst candidates. klick for preprint in J. Chem. Phys. (2010).

Jul: Nuclear quantum effects stabilize DNA Image placeholder Nuclear quantum effects, accounted for with Car-Parrinello Path-Integral Molecular Dynamics (CP-PIMD), render the rare enol tautomer of Watson-Crick base pair models metastable. Watch the movie, or read the online paper in J. Am. Chem. Soc. (2010), or klick for proof.

Apr: 3-body vdW Image placeholder First numerical estimates of 3-body interatomic Axilrod-Teller-Muto dispersion contributions to van-der-Waals interactions in real systems. Read the article

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