[Pw_forum] Single molecules under high pressure-reg

[Nicola Marzari]

On 10/03/2017 09:50, Yedu Kondalu wrote:
> Dear Users/Experts,
>
>    I studied crystalline solids under high pressure using Quatum
> espresso. Can some body suggest me to carry out the high pressure
> calculations for single molecules ?
>
> --

Well, it probably doesn't make much sense for a molecule, but
in the environ module (quantum-environment.org) there is a way to
switch on the electronic enthalpy described by Cococcioni et al. in
2005 (it was used for nanoparticles under pressure).
	
		nicola

-- 
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project