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research article

Structural evolution of amino acid crystals under stress from a non-empirical density functional

Sabatini, Riccardo  
•
Kuecuekbenli, Emine
•
Kolb, Brian
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2012
Journal of Physics: Condensed Matter

Use of the non-local correlation functional vdW-DF (from 'van der Waals density functional'; Dion M et al 2004 Phys. Rev. Lett. 92 246401) has become a popular approach for including van der Waals interactions within density functional theory. In this work, we extend the vdW-DF theory and derive the corresponding stress tensor in a fashion similar to the LDA and GGA approach, which allows for a straightforward implementation in any electronic structure code. We then apply our methodology to investigate the structural evolution of amino acid crystals of glycine and L-alanine under pressure up to 10 GPa-with and without van der Waals interactions-and find that for an accurate description of intermolecular interactions and phase transitions in these systems, the inclusion of van der Waals interactions is crucial. For glycine, calculations including the vdW-DF (vdW-DF-c09x) functional are found to systematically overestimate (underestimate) the crystal lattice parameters, yet the stability ordering of the different polymorphs is determined accurately, at variance with the GGA case. In the case of L-alanine, our vdW-DF results agree with recent experiments that question the phase transition reported for this crystal at 2.3 GPa, as the a and c cell parameters happen to become equal but no phase transition is observed.

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Type
research article
DOI
10.1088/0953-8984/24/42/424209
Web of Science ID

WOS:000309956300010

Author(s)
Sabatini, Riccardo  
Kuecuekbenli, Emine
Kolb, Brian
Thonhauser, T.
De Gironcoli, Stefano
Date Issued

2012

Publisher

Iop Publishing Ltd

Published in
Journal of Physics: Condensed Matter
Volume

24

Issue

42

Article Number

424209

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
IMX  
Available on Infoscience
February 27, 2013
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/89357
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