AB-INITIO SIMULATIONS IN MATERIALS SCIENCE - VASP
AB-INITIO SIMULATIONS IN MATERIALS SCIENCE - VASP
AB-INITIO SIMULATIONS IN MATERIALS SCIENCE - VASP
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Overview I<br />
Levels of computer-simulations in materials science<br />
Born-Oppenheimer approximation<br />
Decoupling ions and electrons<br />
Hellmann-Feynman theorem<br />
Ab-initio electronic structure methods<br />
Hartree-Fock (HF) and post-HF approaches<br />
Density-functional theory (DFT)<br />
Local density approximation<br />
J. HAFNER, <strong>AB</strong>-<strong><strong>IN</strong>ITIO</strong> <strong>MATERIALS</strong> <strong>SIMULATIONS</strong> Page 2