Alexandre Tkatchenko

last updated:Jul 25, 2015

Contact Info

Alexandre Tkatchenko
Group Leader & ERC-Awardee
"Organic Functional Materials and Intermolecular Interactions"

Theory Department of the
Fritz Haber Institute
Faradayweg 4-6
D-14195 Berlin-Dahlem, Germany
Phone: +49 30 8413 - 4802
Fax: +49 30 8413 - 4701

Research Description

Van der Waals (vdW) interactions are ubiquitous in nature, playing a major role in defining the structure, stability, and function for a wide variety of molecules and materials. VdW forces make the existence of molecular liquids and solids possible; they largely control protein-protein and drug-protein binding inside our bodies; they give geckos the ability to "defy gravity" sticking to walls and ceilings. An accurate first-principles description of vdW interactions is extremely challenging, since the vdW dispersion energy arises from the correlated motion of electrons and must be described by many-electron quantum mechanics. Rapid increase in computer power and advances in modeling of vdW interactions have allowed to achieve "chemical accuracy" (1 kcal/mol) for binding between small organic molecules. However, the lack of accurate and efficient methods for large and complex systems hinders truly quantitative predictions of properties and functions of technologically relevant materials.

The aim of our group is thus to construct a systematic hierarchy of efficient methods for the modeling of vdW interactions with high accuracy and capacity to predict new phenomena in advanced functional materials. Starting from quantum-mechanical first principles, we unify concepts from quantum chemistry, density-functional theory, and statistical mechanics. Our goal is to reach the elusive "chemical accuracy" and enable long time-scale molecular dynamics simulations with predictive power for large and complex systems with thousands of atoms.


1997-2002: B.Sc. in Computer Science. Universidad Autonoma Metropolitana (UAM-I), Mexico (with honors).
2003-2007: Ph.D. in Physical Chemistry. Universidad Autonoma Metropolitana (UAM-I), Mexico.
2007-2009: Alexander von Humboldt Research Fellow, Fritz Haber Institute. Berlin, Germany.
2010-2011: Scientist position (Wissenschaftlicher Mitarbeiter), Fritz Haber Institute, Berlin, Germany.
2012: Distinguished Visiting Researcher in POSTECH, Korea.

2011-present: Independent Group Leader in the Theory Department of the Fritz Haber Institute, Berlin, Germany.

Invited talks (conferences and seminars)

Over 50 invited conference talks (APS-2013, ACS-2013 / New Orleans, DPG-2013, ACS-2013 / Indianapolis, FHI--Berlin, UCLA--Los Angeles, CECAM / Lausanne, UPMC / Paris, IMRC / Cancun, ICTP / Italy, WATOC / Santiago de Compostela, Quitel / Cancun,  TSRC / Telluride, CMD24 / Edinburgh, ...) and 45 invited seminars (Sandia Labs, UC-Berkeley, UAM-Mexico, Princeton, Argonne Labs, EPFL-Lausanne, MPG-Mainz, TU-Graz, Ruhr-Universitaet Bochum, Univ. Vienna, ETH-Zuerich, Univ. South. Florida, U. Pittsburgh, POSTECH, Hanyang University, MPIE-Duesseldorf, Harvard, U-Basel, DIPC / San Sebastian, Nanjing, Hefei, ...) over the last 5 years.


Selected for the Volker Heine Young Investigator Award at the Psi-K conference, Berlin, 2010.

Winner of the Gerhard Ertl Young Investigator Award at the Annual Conference of the German Physical Society, 2011.

European Research Council Starting Grant "VDW-CMAT", 2011--2016.


ERC Starting Grant (1.4 M Euro for 5 years), 2011--2016.
Marie Curie Initial Training Network "SMALL" (2 PhD positions for 3 years)
DFG project "Machine Learning in Chemical Compound Space" (joint with TU Berlin)
DOE EFRC Grant "IMASC" (joint with Harvard and 12 other institutions in the US)
Alexander von Humboldt Foundation (3 Fellows)

ALCC computational resources allocation for 10 M CPU hours // Argonne Labs, 2011
INCITE computational resources allocation for 100 M CPU hours // Argonne Labs and ORNL, 2013


My recent research (h-index: 34, with more than 4300 citations; see Google Scholar) deals with a broad variety of complex materials, such as interfaces, molecular crystals, and biomolecules. For the list of recent publications follow this link.