Dept. of Chemistry
Ohio State University
100 W. 18th Ave.
Columbus, OH 43210

412 CBEC


John Herbert research group

Improved algorithms for ab initio molecular dynamics

ELMD equations of motion
Equations of motion for extended-
Lagrangian ab initio molecular dynamics.


Efficient algorithms developed in our group are expanding the frontiers of ab initio molecular dynamics (AIMD) simulations, in which on-the-fly quantum chemistry (i.e., a quantum-mechanical treatment of the electrons) is used to calculate the forces required for a classical molecular dynamics simulation, thus obviating the need for parametrized force fields. This is especially important for unusual or reactive species (such as the hydrated electron and other aqueous radicals), for which it is extremely difficult to construct accurate force fields. Improvements to the efficiency of AIMD algorithms translate directly into longer simulation time scales and larger system sizes, for a fixed quantity of computer resources. Our Fock matrix extrapolation algorithm is amongst the preferred ways to accelerate AIMD.

Representative Publications

This material is based upon work supported by the National Science Foundation under Grant No. DMS-0403014. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.

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