Kalendář akcí VŠCHT Praha

WORKSHOP: Ab initio Molecular Dynamics in condensed phase


Date: 12/1/2022  15:00 - 16:30      
Location: A125, Building A
Kind: Věda
Event type: Workshop
Lecturer: Przemysław Dopieralski
Language: EN

The workshop is aimed at acquiring practical skill in running Car-Parrinello Molecular Dynamics in CPMD code. [1-3] During the workshop, participants will prepare inputs for different types of ab initio molecular dynamic simulations in CPMD code, like for instance Car-Parrinello vs Born-Oppenheimer and will run simple ab initio dynamics for single water molecule by themselves. Participants will also try to compute vibrational spectrum from simulated dynamics of simple single water molecule as well as for a box of water molecules. At the end the Path Integrals – thus Quantum Dynamics will be introduced. [4]



[1] Marx, D. Hutter, J.   Ab InitioMolecular Dynamics: Basic Theory and Advanced Methods; Cambridge University Press: Cambridge, U.K., 2009.

[2] Car,R. Parrinello ,M. Phys.Rev.Lett.1985, 55, 2471–2474

[3] Hutter, J. & et al. CPMD Program Package.

[4] Feynman, R., Hibbs, A. Quantum Mechanics and Path Integrals, McGraw-Hill: New York, 1965.

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