cpmd and bomd

[Sanjay Bharathwaj]

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.

Sincerely

sanjay

--
Regards,
Dr. Sanjay Bharathwaj Kumar,
Dharmendra Institute of Technology,
India.

[hut...@pci.uzh.ch]

Hi

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)

regards

Juerg

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Juerg Hutter Phone : ++41 44 635 4491
Physical Chemistry Institute FAX : ++41 44 635 6838
University of Zurich E-mail: hut...@pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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To: cp...@googlegroups.com
From: Sanjay Bharathwaj
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Date: 11/20/2012 07:28PM
Subject: [CP2K:4200] cpmd and bomd

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