000184197 001__ 184197
000184197 005__ 20181203023008.0
000184197 0247_ $$2doi$$a10.1088/0953-8984/24/42/424209
000184197 022__ $$a0953-8984
000184197 02470 $$2ISI$$a000309956300010
000184197 037__ $$aARTICLE
000184197 245__ $$aStructural evolution of amino acid crystals under stress from a non-empirical density functional
000184197 260__ $$aBristol$$bIop Publishing Ltd$$c2012
000184197 269__ $$a2012
000184197 300__ $$a9
000184197 336__ $$aJournal Articles
000184197 520__ $$aUse 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.
000184197 700__ $$0247131$$aSabatini, Riccardo$$g232398$$uInt Sch Adv Studies SISSA, Trieste, Italy
000184197 700__ $$aKuecuekbenli, Emine$$uInt Sch Adv Studies SISSA, Trieste, Italy
000184197 700__ $$aKolb, Brian
000184197 700__ $$aThonhauser, T.
000184197 700__ $$aDe Gironcoli, Stefano
000184197 773__ $$j24$$k42$$tJournal Of Physics-Condensed Matter
000184197 909C0 $$0252448$$pIMX$$xU10330
000184197 909CO $$ooai:infoscience.tind.io:184197$$pSTI$$particle
000184197 937__ $$aEPFL-ARTICLE-184197
000184197 973__ $$aEPFL$$rREVIEWED$$sPUBLISHED
000184197 980__ $$aARTICLE