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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Born-Oppenheimer approximation I<br />
Hamiltonian of the coupled electron-ion system:<br />
N ions, coordinates<br />
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R, momenta<br />
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P, charges Z 1<br />
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masses M I<br />
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N e electrons, coordinates<br />
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r N<br />
r, momenta<br />
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p, mass m<br />
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r i<br />
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Schrödinger equation<br />
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full set of electronic positions and spin variables<br />
J. HAFNER, <strong>AB</strong>-<strong><strong>IN</strong>ITIO</strong> <strong>MATERIALS</strong> <strong>SIMULATIONS</strong> Page 5
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