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O: Fachverband Oberflächenphysik

O 70: Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interactions IV (joint session O/CPP/DS/HL)

O 70.7: Vortrag

Mittwoch, 18. März 2020, 16:45–17:00, GER 38

Speeding-up ab initio molecular dynamics with hybrid functionals using adaptively compressed exchange operator based multiple time stepping — •Sagarmoy Mandal and Nisanth N. Nair — Department of Chemistry, Indian Institute of Technology Kanpur, India

Ab initio molecular dynamics (AIMD) with hybrid density functionals and a plane wave basis is known to predict the structural and dynamical properties of condensed matter systems accurately. However, such hybrid functional based AIMD simulations are not routinely used due to the high computational cost associated with the application of the Hartree-Fock exchange operator. We propose a strategy [1] to combine the Adaptively Compressed Exchange (ACE) operator formulation [2] and a multiple time step integration scheme to reduce the computational cost significantly. We also show that computing the ACE operator with localized orbitals can further improve the computational efficiency. Finally, we use this method in combination with the Well-Sliced Metadynamics approach to compute the free energy barrier of chemical reactions in systems containing hundreds of atoms.

[1] S. Mandal, N.N. Nair, J. Chem. Phys. 151 (2019) 151102.
[2] Lin Lin, J. Chem. Theory Comput. 12 (2016) 2242.