[CP2K:9119] How is pressure calculated

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Jun 19 07:02:19 UTC 2017


you can search for the papers in the literature or for example
have a look in

R. Martin, Electronic Structure, Cambridge University Press


Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: mdsimula... at gmail.com
Sent by: cp... at googlegroups.com
Date: 06/18/2017 03:39PM
Subject: [CP2K:9119] How is pressure calculated

Hello All,

When doing a force field based MD simulation, pressure can be calculated using the viral pressure or in a very basic since, the atom pair interactions: http://www.sklogwiki.org/SklogWiki/index.php/Pressure#Virial_pressure

When doing ab initio MD, the pair interactions are not calculated, so my question: How is pressure calculate/determined?

Thanks for the help!


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