Dr. O. Anatole von Lilienfeld

Tuckerman group
Department of Chemistry
New York University
100 Washington Square East, Room 1001, Silver Center
New York, NY 10003
Phone +1-212-998-8438
Email ovt203 AT nyu DOT edu
In 2007, I was awarded a Truman Fellowship and relocated to Albuquerque to work at the Sandia National Laboratories. This homepage is no longer updated ...

Research
My postdoctoral research is mostly concerned with rational compound design, chemical space, and grand-canonical ensemble theory. Within the zero temperature limit, I introduced a local nuclear chemical potential and employed it to explore chemical space for the purpose of drug design [4]. More recent work attempts to establish a molecular grand-canonical ensemble density functional theory as a physically rigorous link between compound design and chemical space [7, 8]. I've also studied discotic materials [5], physisorption [6], and am currently expanding my expertise to the field of path-integral studies on nuclear quantum effects and organic reaction mechanisms.

During my PhD-studies, I developed a pragmatic improvement of current approximations to the Kohn-Sham exchange-correlation potential using atom centered potentials [2]. This extension - requiring preliminary calibration - has turned out to effectively cure the lack of London dispersion forces in some conventionally used approximations to the exact exchange-correlation functional [1, 3, 9]. 

Publications
(please email me for copies)
  1. "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 the Virtual Journal of Biological Physics Research).
  2. "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 the Virtual Journal of Biological Physics Research).
  3. "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 the Virtual Journal of Biological Physics Research).
  4. "Variational particle number approach for rational compound design", OAvL, R. Lins, U. Rothlisberger, Phys. Rev. Lett. 95 153002 (2005) (cover article and highlighted by the Virtual Journal of Biological Physics Research).
  5. "Coarse-grained interaction potentials for polyaromatic hydrocarbons", OAvL and D. Andrienko,  J. Chem. Phys. 124 054307 (2006).
  6. "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).
  7. "Molecular grand-canonical ensemble density functional theory and exploration of chemical space", OAvL and M. E. Tuckerman, J. Chem. Phys. 125 154104 (2006).
  8. "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).
  9. "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, accepted in Phys Rev B 75 205131 (2007).
  10. "Spectroscopic properties of trichlorofluoromethane (CCl3 F) calculated by density functional theory", OAvL, C. Leonard, N. C. Handy, S. Carter, M. B. Willeke, M. Quack, accepted for publication in Phys. Chem. Chem. Phys. (2007).
  11. "Tuning electronic eigenvalues of benzene via doping", V. Marcon, OAvL, D. Andrienko, accepted for publication in the J. Chem. Phys. (2007).
  12. "Study of weakly bonded carbon compounds using dispersion corrected density functional theory", E. Tapavicza, I. Lin, OAvL, I. Tavernelli, M. Coutinho, U. Rothlisberger, accepted for publication in the J. Chem. Theory Comput. (2007).

PhD-thesis

Short curriculum

2007- Truman Fellow at Sandia National Laboratories, New Mexico.
2007 Postdoctoral Research Fellow with Denis Andrienko, MPI Mainz, Germany.
2005-2007 Postdoctoral research fellow with M. Tuckerman, NYU.
2002-2005 Graduate studies in the Röthlisberger group, ETH Zürich/EPF Lausanne, Switzerland.
Fall 2001 Short term project on photoaccoustics in the Sigrist group, physics department, ETH Zürich, Switzerland.
1999-2001 Undergraduate chemistry studies at the chemistry department of the ETH Zürich, Switzerland. Erasmus exchange diploma thesis in the group of Prof. N. C. Handy at Cambridge university, UK, in collaboration with the group of Prof. M. Quack, 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.


Links



1 a.u. corresponds to

2 Ry = 27.21161 eV = 627.5095 kcal/mol = 2625.5 kJ/mol = 219474.63067 /cm ~ 1050 kT ~ 0.529177248 Å ~ 9.1093897 x 10-31 kg ~ 0.02418884 fs,  NA = 6.0221415  x1023 /mol