Ab initio molecular dynamics using hybrid density functionals.


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… (More)
DOI: 10.1063/1.2931945


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@article{Guidon2008AbIM, title={Ab initio molecular dynamics using hybrid density functionals.}, author={Manuel Guidon and Florian Schiffmann and J{\"{u}rg Hutter and Joost VandeVondele}, journal={The Journal of chemical physics}, year={2008}, volume={128 21}, pages={214104} }