Density Functional Theory and the Local Density Approximation
Density Functional Theory and the Local Density Approximation
Density Functional Theory and the Local Density Approximation
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Van der Waals Forces<br />
Crystalline polyethylene<br />
GGA-BP<br />
GGA-PBE<br />
LDA<br />
Top view<br />
B. Montanari et al. J. Chem. Phys. 108, 6947 (1998)<br />
Summary<br />
• Born-Oppenheimer approximation<br />
• Hohenberg-Kohn <strong>the</strong>orems<br />
• Kohn-Sham implementation<br />
• The E xc functional<br />
• The local density approximation (LDA): how it is built, why it<br />
works in many cases<br />
• Limits of current implementations of DFT (self interaction,<br />
van der Waals forces, …)<br />
Next<br />
The magical world of electrons in crystals
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