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“real”<br />
Ab-Initio Calculations<br />
DFT<br />
Computational Materials Science and Engineering<br />
effective potential<br />
• Error from effective potential corrected by (exchange-)correlation term<br />
• Local Density Approximation (LDA)<br />
• Generalized-Gradient Approximations (GGAs)<br />
• Others (“Exact exchange”, “hybrid functionals” etc.)<br />
• “Correct one!?”<br />
• “Everybody’s” choice:<br />
Ab-initio code VASP (Technische Universität Wien), LDA and GGA