Ab initio density-functional calculations in materials science: From quasicrystals over microporous catalysts to spintronics

Journal of Physics Condensed Matter

Volumn 22, Issue 38, 2010, Pages

  Hafner, Jürgen ^a  

^a UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; ACID CATALYST; ATOMIC NUCLEI; ATOMIC SCALE; CLUSTER-SUPPORT; COMPUTATIONAL MATERIALS SCIENCE; COMPUTER ASSISTED; COMPUTER CODES; CURRENT STATUS; DENSITY-FUNCTIONAL CALCULATIONS; DFT METHOD; EXCHANGE-CORRELATION FUNCTIONALS; FUTURE TECHNOLOGIES; ILLUSTRATIVE EXAMPLES; INTRACTABLE COMPLEXITY; LENGTH SCALE; MAGNETIC NANOSTRUCTURES; MICRO-POROUS; NEW PROCESS; PHYSICAL PHENOMENA; QUANTUM MECHANICAL; QUASI-PERIODIC; REAL WORLD EXPERIMENT; SINGLE-PARTICLE EQUATIONS; SPINTRONICS;

CATALYSTS; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; ELECTRON-ELECTRON INTERACTIONS; MATERIALS PROPERTIES; MATERIALS SCIENCE; MICROPOROSITY; WAVE FUNCTIONS;

MICROPOROUS MATERIALS;

METAL;

ARTICLE; CATALYSIS; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; CRYSTALLIZATION; MATERIALS TESTING; METHODOLOGY; PHYSICS; POROSITY; QUANTUM THEORY; STATISTICAL MODEL; SURFACE PROPERTY; TEMPERATURE;

CATALYSIS; COMPUTER SIMULATION; CRYSTALLIZATION; MATERIALS TESTING; METALS; MODELS, CHEMICAL; MODELS, STATISTICAL; PHYSICS; POROSITY; QUANTUM THEORY; SURFACE PROPERTIES; TEMPERATURE;

EID: 77957197630     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/38/384205     Document Type: Article

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