scholarly journals Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations

2021 ◽  
Vol 103 (4) ◽  
Author(s):  
Iurii Timrov ◽  
Nicola Marzari ◽  
Matteo Cococcioni
Keyword(s):  
Perturbation Theory ◽  
Density Functional ◽  
Density Functional Perturbation Theory ◽  
Self Consistent ◽  
Projector Augmented Wave

Projector augmented-wave approach to density-functional perturbation theory

2006 ◽  
Vol 73 (23) ◽  
Author(s):  
Christophe Audouze ◽  
François Jollet ◽  
Marc Torrent ◽  
Xavier Gonze
Keyword(s):  
Perturbation Theory ◽  
Density Functional ◽  
Wave Approach ◽  
Density Functional Perturbation Theory ◽  
Projector Augmented Wave

scholarly journals Density-Functional Perturbation Theory for Quasi-Harmonic Calculations

2010 ◽  
Vol 71 (1) ◽  
pp. 39-57 ◽  
Author(s):  
S. Baroni ◽  
P. Giannozzi ◽  
E. Isaev
Keyword(s):  
Perturbation Theory ◽  
Density Functional ◽  
Density Functional Perturbation Theory

scholarly journals Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory

2015 ◽  
Vol 44 (43) ◽  
pp. 18769-18779 ◽  
Author(s):  
Philippe F. Weck ◽  
Eunja Kim ◽  
Veena Tikare ◽  
John A. Mitchell
Keyword(s):  
Mechanical Properties ◽  
Perturbation Theory ◽  
Elastic Properties ◽  
Density Functional ◽  
Mechanical Stability ◽  
Zirconium Alloys ◽  
Density Functional Perturbation Theory ◽  
Zirconium Hydrides

The elastic properties and mechanical stability of zirconium alloys and zirconium hydrides have been investigated within the framework of density functional perturbation theory. Results show that the lowest-energy Pn3̄m δ-ZrH1.5 phase is not mechanically stable.

scholarly journals General degeneracy in density functional perturbation theory

2017 ◽  
Vol 96 (4) ◽  
Author(s):  
Mark C. Palenik ◽  
Brett I. Dunlap
Keyword(s):  
Perturbation Theory ◽  
Density Functional ◽  
Density Functional Perturbation Theory

Phonon dispersion and zero-point renormalization of LiNbO3from density-functional perturbation theory

2015 ◽  
Vol 27 (38) ◽  
pp. 385402 ◽  
Author(s):  
Michael Friedrich ◽  
Arthur Riefer ◽  
Simone Sanna ◽  
W G Schmidt ◽  
Arno Schindlmayr
Keyword(s):  
Perturbation Theory ◽  
Density Functional ◽  
Phonon Dispersion ◽  
Zero Point ◽  
Density Functional Perturbation Theory
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