[CP2K:4200] cpmd and bomd

hut... at pci.uzh.ch hut... at pci.uzh.ch
Wed Nov 21 10:01:08 UTC 2012


we discuss many of these questions in

Ab initio Molecular Dynamics, Dominik Marx and Jürg Hutter, Cambridge University Press, 2009
Car-Parrinello molecular dynamics, Jürg Hutter, Wiley Interdisciplinary Reviews: Computational Molecular Science 2, 604-612 (2012)



Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Sanjay Bharathwaj 
Sent by: cp... at googlegroups.com
Date: 11/20/2012 07:28PM
Subject: [CP2K:4200] cpmd and bomd

Hello colleagues,
I am a beginner for molecular dynamics and working
 to find the differences between BOMD and CPMD techniques.

 Could anyone explain in simple words how do they differ
and especially the Hamiltonian and the plus and minus of each.  

 I would like to ask you all, if you have any worked out
example of doing MD manually for at least simple systems with 2-3 atoms 
and if you can share with me, it helps me to understand the mathematics better.

Dr. Sanjay Bharathwaj Kumar,
 Dharmendra Institute of Technology,
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