[Pw_forum] Single molecules under high pressure-reg

[Vincenzo Verdolino]

Not sure whether this can help but, in 2008 I worked with Cammi, Tomasi and Mennucci on this http://www.sciencedirect.com/science/article/pii/S0301010407005691 
"Towards the elaboration of a QM method to describe molecular solutes under the effect of a very high pressure” Chemical Physics 344, Issue 1-2, 22, 2008 135-141 where employing a polarizable continuum model and implementing the analytic derivative  of the quantic repulsion energy we gave a qualitative description of a single molecule confined in a “critical” condensed medium. 

Vincenzo Verdolino, PhD
Computer Science Department,
Università della Svizzera italiana - ETH
Via Giuseppe Buffi 13, Lugano 6900
Switzerland
Phone: +41 58 666  48 11
Skype: vincenzo.verdolino
e-mail: verdoliv at chem.phys.ethz.ch <mailto:verdoliv at chem.phys.ethz.ch>  vincenzo.verdolino at gmail.com <mailto:vincenzo.verdolino at gmail.com>
website: www.gpv-ar.com <http://www.gpv-ar.com/>



> Il giorno 10 mar 2017, alle ore 10:08, Nicola Marzari <nicola.marzari at epfl.ch> ha scritto:
> 
> 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
> 
> -- 
> ----------------------------------------------------------------------
> 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
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