Calculation of the dielectric constant and first nonlinear susceptibility χ(2) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree-Fock and coupled perturbed Kohn-Sham schemes as implemented in the CRYSTAL code

Journal of Chemical Physics

Volumn 131, Issue 20, 2009, Pages

  Lacivita, Valentina ^a   Rérat, Michel ^b   Kirtman, Bernard ^c   Ferrero, Mauro ^a   Orlando, Roberto ^d   Dovesi, Roberto ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

^c UNIVERSITY OF CALIFORNIA   (United States)

^d UNIVERSITY OF EASTERN PIEDMONT   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; DIELECTRIC CONSTANTS; ELECTRIC SUSCEPTIBILITY; EXPERIMENTAL DATA; GENERALIZED GRADIENT APPROXIMATIONS; HARTREE-FOCK; HIGH-FREQUENCY DIELECTRICS; KOHN SHAM METHODS; KOHN-SHAM SCHEME; LOW TEMPERATURES; NONLINEAR SUSCEPTIBILITIES; OPTICAL BEHAVIOR; ORTHORHOMBIC PHASE; POTASSIUM DIHYDROGEN PHOSPHATE; ROOM TEMPERATURE; TETRAGONAL GEOMETRY; TETRAGONAL PHASE; THEORETICAL STRUCTURE; TWO PHASIS;

CRYSTALLINE MATERIALS; POTASSIUM; SURFACE STRUCTURE;

MOLECULAR PHYSICS;

EID: 71549135586     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3267048     Document Type: Article

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