Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results

Journal of Chemical Physics

Volumn 132, Issue 24, 2010, Pages

  Orlando, Roberto ^a   Lacivita, Valentina ^b   Bast, Radovan ^c   Ruud, Kenneth ^c  

^a UNIVERSITY OF EASTERN PIEDMONT   (Italy)

^b UNIVERSITY OF TURIN   (Italy)

^c UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTICAL CALCULATION; BASIS SETS; COMPARISON WITH EXPERIMENTS; COMPUTATIONAL SCHEMES; DEGREE OF UNCERTAINTY; ELECTRIC SUSCEPTIBILITY; EXPERIMENTAL TECHNIQUES; GENERALIZED GRADIENT APPROXIMATIONS; GRADIENT-CORRECTED; HARTREE-FOCK; HIGH-FREQUENCY DIELECTRICS; HYBRID DENSITY; HYBRID FUNCTIONALS; HYPER-POLARIZABILITY; LOCAL-DENSITY; PERIODIC SYSTEM; PLANE WAVE; SECOND HARMONIC GENERATION; SECOND ORDERS;

TENSORS;

EXPERIMENTS;

EID: 77954188511     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3447387     Document Type: Article

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