Quantum-mechanical modeling of minerals at high pressures. The role of the Hamiltonian in a case study: The beryl (Al4Be6 Si12O36)

Physics and Chemistry of Minerals

Volumn 32, Issue 7, 2005, Pages 471-479

  Prencipe, Mauro ^a   Nestola, Fabrizio ^b  

^a UNIVERSITY OF TURIN   (Italy)

^b UNIVERSITÄT BAYREUTH   (Germany)

Author keywords

B3LYP; Beryl; Density functional; Hartree Fock; High pressure; Quantum mechanical calculation

Indexed keywords

ELASTIC MODULI; ELECTRON ENERGY LEVELS; EQUATIONS OF STATE; HAMILTONIANS; HIGH PRESSURE EFFECTS; MATHEMATICAL MODELS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SILICATE MINERALS; STRUCTURE (COMPOSITION);

BERYL; HARTREE-FOCK LEVEL; QUANTUM-MECHANICAL CALCULATION; QUANTUM-MECHANICAL MODELING;

BERYLLIUM MINERALS;

BERYL; HIGH PRESSURE; MINERALOGY;

EID: 28044434615     PISSN: 03421791     EISSN: 14322021     Source Type: Journal    
DOI: 10.1007/s00269-005-0024-3     Document Type: Article

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