Atomistic simulations of complex materials: Ground-state and excited-state properties

Journal of Physics Condensed Matter

Volumn 14, Issue 11, 2002, Pages 3015-3047

  Frauenheim, Thomas ^a   Seifert, Gotthard ^a   Elstner, Marcus ^a,b   Niehaus, Thomas ^a,b   Köhler, Christof ^a,b   Amkreutz, Marc ^a   Sternberg, Michael ^a   Hajnal, Zoltán ^a   Di Carlo, Aldo ^c   Suhai, Sándor ^b  

^a UNIVERSITY OF PADERBORN   (Germany)

^b GERMAN CANCER RESEARCH CENTER DKFZ   (Germany)

^c UNIVERSITY OF ROME TOR VERGATA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; COMPUTER SIMULATION; DEGREES OF FREEDOM (MECHANICS); EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC DENSITY OF STATES; GROUND STATE; INTEGRAL EQUATIONS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; ULTRASHORT PULSES;

ATOMIC SIMULATIONS; COMPLEX MATERIALS; DENSITY FUNCTIONAL BASED TIGHT BINDING METHOD; DENSITY FUNCTIONAL THEORY; ELECTRON ION MOLECULAR DYNAMICS; EXCITED STATE PROPERTIES; KOHN SHAM EIGENSTATES; SELF CONSISTENCY;

ATOMIC PHYSICS;

EID: 0037171088     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/14/11/313     Document Type: Article

References (128)

1. The crystal structure of zirconia from first principles and self consistent tight binding
2. Simulation of stabilised and partially stabilised zirconia with a self-consistent tight-binding model
3. Free energy and molecular dynamics calculations for the cubic-tetragonal phase transition in zirconia
4. Linear scaling methods for electronic structure calculations
5. Methods and applications of combined quantum mechanical and molecular mechanical potentials