Hyperpolarizabilities of molecular chains: A real-space approach

Computational Materials Science

Volumn 35, Issue 3, 2006, Pages 321-326

  Kümmel, Stephan ^a,c   Kronik, Leeor ^b,c  

^a MAX PLANCK INSTITUT FÜR PHYSIK KOMPLEXER SYSTEME   (Germany)

^b WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^c UNIVERSITY OF BAYREUTH   (Germany)

Author keywords

Chain molecules; Density functional theory; Electrical response; Hyperpolarizability; Orbital functionals; Polymers

Indexed keywords

COMPUTATIONAL METHODS; HYDROGEN; POLYMERS; PROBABILITY DENSITY FUNCTION;

CHAIN MOLECULES; DENSITY FUNCTIONAL THEORY (DFT); ELECTRICAL RESPONSE; HYPERPOLARIZABILITY; ORBITAL FUNCTIONALS;

MOLECULAR DYNAMICS;

EID: 28444477624     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2004.09.057     Document Type: Conference Paper

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