Publication Date:
2014-02-22
Description:
Author(s): Lianhua He, Fang Liu, Geoffroy Hautier, Micael J. T. Oliveira, Miguel A. L. Marques, Fernando D. Vila, J. J. Rehr, G.-M. Rignanese, and Aihui Zhou We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of density-functional perturbation theory (DFPT). We consider five generalized-gradient approximation (GGA) functiona... [Phys. Rev. B 89, 064305] Published Fri Feb 21, 2014
Keywords:
Dynamics, dynamical systems, lattice effects
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics
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