Density Functional Theory and the Local Density Approximation
Density Functional Theory and the Local Density Approximation
Density Functional Theory and the Local Density Approximation
You also want an ePaper? Increase the reach of your titles
YUMPU automatically turns print PDFs into web optimized ePapers that Google loves.
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