Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations

Journal of Chemical Physics

Volumn 133, Issue 9, 2010, Pages

  Mizukami, Wataru ^a   Kurashige, Yuki ^a,b   Yanai, Takeshi ^a,b  

^a GRADUATE UNIVERSITY FOR ADVANCED STUDIES   (Japan)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; CARBENES; CLASSICAL SPIN; COUPLING CONSTANTS; DENSITY MATRIX RENORMALIZATION GROUP; DENSITY MATRIX RENORMALIZATION GROUP METHODS; ELECTRON SPINS; ENERGY DIFFERENCES; FUNCTION ANALYSIS; HEISENBERG MODELS; MULTI REFERENCE; MULTIREFERENCE CALCULATIONS; ORGANIC MOLECULES; POLYCARBENES; QUANTUM STATE; REFERENCE METHOD; SIZE DEPENDENCE; SIZE-DEPENDENCY; SPIN STATE; SPIN STRUCTURES;

QUANTUM THEORY; SPIN DYNAMICS; STATISTICAL MECHANICS;

DENSITY FUNCTIONAL THEORY;

EID: 77956432491     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3476461     Document Type: Article

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