Loosely speaking, my research deals with the development and applications 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.

Job openings

We have an immediate opening for a post doctoral research appointment in the field of Rational Compound Design (RCD) methods development and applications. The position will emphasize both, the development as well as the subsequent application of computational and theoretical methodologies for the efficient identification of compounds with desired physical or chemical properties, a.k.a the inverse molecular design. Properties can include stability, electronic structure, synthetic availability etc. The ultimate goal is to leverage RCD to enable the discovery of industrially relevant compounds which help to solve challenging engineering problems. Working with electronic structure, force field, and coarse-grained codes is likely to be a part of the work. The position will involve extensive interactions with physicists, chemists, material and computer scientists in multiple fields and the candidate will need to efficiently collaborate within multiple projects. Contact me for more details or, to apply for this position, go to http://www.sandia.gov/employment/index.html, click on Career Opportunities, and then search the Job Postings for listing 61133.

Publications

2008




15. "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).
14. "Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials", OAvL and P. A. Schultz, Phys Rev B 77 115202 (2008).

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).
12. "Tuning electronic eigenvalues of benzene via doping", V. Marcon, OAvL, D. Andrienko, J. Chem. Phys. 127 064305 (2007) (highlighted by VJBIO).
11. "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).
10. "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).
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, Phys Rev B 75 205131 (2007).
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).

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).
6. "Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory", A. Tkatchenko and OAvL, Phys. Rev. B73 153406 (2006).
5. "Coarse-grained interaction potentials for polyaromatic hydrocarbons", OAvL and D. Andrienko,  J. Chem. Phys. 124 054307 (2006).

2005




4. "Variational particle number approach for rational compound design", OAvL, R. Lins, U. Rothlisberger, Phys. Rev. Lett. 95 153002 (2005) (cover article). (highlighted by VJBIO)
3. "Performance of optimized atom centered potentials for weakly bonded systems using density functional theory", OAvL, I. Tavernelli, U. Rothlisberger, D. Sebastiani, Phys. Rev. B71 195119 (2005). (highlighted by VJBIO)
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 VJBIO)

2004




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 VJBIO)

Collaborators -- outside SNL

• Prof. Koichi Yamashita, University of Tokyo
  
• Prof. Graeme Henkelman, University of Texas Austin
  
• Prof. Artem Oganov, ETH Zurich
  
• Dr. Alexandre Tkatchenko, Fritz-Haber Institute
  
• Dr. Denis Andrienko & Dr. Valentina Marcon, Max-Planck Institute
  
• Prof. Mark Tuckerman, NYU
• Dr. Ari P. Seitsonen, CNRS
• Priv.-Doz. Daniel Sebastiani, Max-Planck Institute
  
• Prof. Ursula Rothlisberger, EPF Lausanne
• Dr. Celine Destandau-Leonard, Universite de Marne la Vallee

Curriculum

2007- 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.
Fall 2001 Photoaccoustics 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.
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.

Useful

• awk-commands
  
• awk-tutorial
  
• xmgrace
  
• units and constants
  

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