Ab initio molecular dynamics: Plane waves vs. local basis: The role of energy cutoff on the convergence of molecular properties

Chemical Physics Letters

Volumn 414, Issue 1-3, 2005, Pages 161-165

  Raynaud, Christophe ^a   Maron, Laurent ^a   Jolibois, Franck ^a   Daudey, Jean Pierre ^a   Esteves, Pierre M ^b   Ramírez Solís, Alejandro ^a,c  

^a UNIVERSITÉ PAUL SABATIER   (France)

^b FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

^c UNIVERSIDAD AUTÓNOMA DEL ESTADO DE MORELOS   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; ERROR ANALYSIS; INFRARED RADIATION;

ELECTRONIC ENERGIES; LOCALIZED ATOMIC ORBITALS (LAO);

MOLECULAR DYNAMICS;

EID: 28844464699     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.08.034     Document Type: Article

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