Ab initio calculation of transport and optical properties of aluminum: Influence of simulation parameters

Computational Materials Science

Volumn 79, Issue , 2013, Pages 817-829

  Knyazev, D V ^a,b   Levashov, P R ^a,b  

^a JOINT INSTITUTE FOR HIGH TEMPERATURES   (Russian Federation)

^b MOSCOW INSTITUTE OF PHYSICS AND TECHNOLOGY   (Russian Federation)

Author keywords

Aluminum; Density functional theory; Kubo Greenwood formula; Quantum molecular dynamics; Transport and optical properties

Indexed keywords

AB INITIO CALCULATIONS; ELECTRICAL CONDUCTIVITY; KUBO-GREENWOOD FORMULA; LIQUID ALUMINUM; ON DYNAMICS; QUANTUM MOLECULAR DYNAMICS; SIMULATION PARAMETERS;

ALUMINUM; ATOMS; CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRIC CONDUCTIVITY; LIQUID METALS; MOLECULAR DYNAMICS; OPTICAL PROPERTIES; QUANTUM CHEMISTRY;

THERMAL CONDUCTIVITY;

EID: 84884535007     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2013.04.066     Document Type: Article

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