Ab initio molecular dynamics using hybrid density functionals

  • Guidon M
  • Schiffmann F
  • Hutter J
 et al. 
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Abstract

Ab initio molecular dynamics simulations with hybrid density functionals
have so far found little application due to their computational cost.
In this work, an implementation of the Hartree-Fock exchange is presented
that is specifically targeted at ab initio molecular dynamics simulations
of medium sized systems. We demonstrate that our implementation,
which is available as part of the CP2K/Quickstep program, is robust
and efficient. Several prescreening techniques lead to a linear scaling
cost for integral evaluation and storage. Integral compression techniques
allow for in-core calculations on systems containing several thousand
basis functions. The massively parallel implementation respects integral
symmetry and scales up to hundreds of CPUs using a dynamic load balancing
scheme. A time-reversible multiple time step scheme, exploiting the
difference in computational efficiency between hybrid and local functionals,
brings further time savings. With extensive simulations of liquid
water, we demonstrate the ability to perform, for several tens of
picoseconds, ab initio molecular dynamics based on hybrid functionals
of systems in the condensed phase containing a few thousand Gaussian
basis functions. (c) 2008 American Institute of Physics.

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Authors

  • Manuel Guidon

  • Florian Schiffmann

  • Juerg Hutter

  • Joost VandeVondele

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