Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron-phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo

Computational Materials Science

Volumn 83, Issue , 2014, Pages 341-348

  Ponce S ^a   Antonius, G ^b   Boulanger, P ^c   Cannuccia, E ^d   Marini, A ^e   Cote M ^b   Gonze, X ^a  

^a UNIVERSITÉ CATHOLIQUE DE LOUVAIN   (Belgium)

^b UNIVERSITÉ DE MONTRÉAL   (Canada)

^c LABORATOIRE DE CRISTALLOGRAPHIE   (France)

^d INSTITUT LAUE LANGEVIN   (France)

^e CNR   (Italy)

Author keywords

Allen Heine Cardona theory; Density functional perturbation theory; Diamond; Electron phonon coupling; Temperature dependence; Verification; Zero point motion renormalization

Indexed keywords

ALLEN-HEINE-CARDONA THEORY; DENSITY FUNCTIONAL PERTURBATION THEORY; ELECTRON PHONON COUPLINGS; RENORMALIZATION; TEMPERATURE DEPENDENCE;

CALCULATIONS; DIAMONDS; ELECTRON CORRELATIONS; ENERGY GAP; VERIFICATION;

ELECTRON-PHONON INTERACTIONS;

EID: 84890535111     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2013.11.031     Document Type: Article

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