• Research Professor
    Associate Director, ICMS
  • Department of Mathematics
  • Temple University

Axel Kohlmeyer


Axel Kohlmeyer is Full Professor of Research, Associate Director of the Institute for Computational Molecular Science, and the Leader of the High-Performance Computing (HPC) Team at Temple University in Philadelphia, USA. He is also an External Associate of the International Centre for Theoretical Physics in Trieste, Italy, where he collaborates with ICTP HPC staff on HPC-related activities and teaches in the International HPC Master program hosted by ICTP and SISSA in Trieste.

His main research interests are in software development and engineering for scientific software in general and for simulation and analysis of molecular dynamics simulation on highly parallel modern computer architectures in particular. He also is interested in improving HPC education for scientists and engineers. He is a core developer and co-maintainer of the LAMMPS Molecular Dynamics software package and has contributed to several other popular scientific software packages like VMD, Quantum-Espresso, HOOMD-blue, CPMD or CP2k.

Past positions of his academic career include the International Centre for Theoretical Physics in Trieste, Italy, the Center for Molecular Modeling at the University of Pennsylvania in Philadelphia, USA, the Center for Theoretical Chemistry at the Ruhr-University Bochum, Germany, and the Department for Theoretical Chemistry at the University of Ulm, Germany.

He obtained his PhD (= Dr.rer.nat.) and Dipl.-Chem. degrees in Theoretical Chemisty at the University of Ulm under the supervision of Professor Wolfgang Witchel and Dr. Eckhard Spohr.

Selected Publications:

  1. X-ray diffraction and computation yield the structure of alkanethiols on gold(111), A. Cossaro, R.Mazzarello, R. Rousseau, L. Casalis, A. Verdini, A. Kohlmeyer, L. Floreano, S. Scandolo, A. Morgante, M.L. Klein, G. Scoles, Science 321, 943-946 (2008). (Link)
  2. Implementing Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle Particle-Mesh, W.M. Brown, A. Kohlmeyer, S.J. Plimpton, A.N. Tharrington, Comp. Phys. Comm. 183(3), 449-459 (2012). (Link)
  3. Fast Analysis of Molecular Dynamics Trajectories with Graphics Processing Units: Radial Distribution Function Histogramming, B.G. Levine, J.E. Stone, A. KohlmeyerJ. Comput. Phys. 230(9), 3556-3569 (2011) (Link)