# Difference between revisions of "DFT-short-course"

From ALPS

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Practice 1 [Nov. 5, 9:00 HIT K 52]: LDA calculation of KCuF3 + short discussion about different types of wave-functions used | Practice 1 [Nov. 5, 9:00 HIT K 52]: LDA calculation of KCuF3 + short discussion about different types of wave-functions used | ||

− | in band structure calculations; | + | in band structure calculations [[Image:Practice1.pdf| alt pdf]]; |

Practice 2: KCuF3: LDA+U, hoppings and exchange constants calculation, plot of orbital | Practice 2: KCuF3: LDA+U, hoppings and exchange constants calculation, plot of orbital |

## Revision as of 17:24, 4 November 2008

## PDF version of lectures

Lecture 1 [Oct. 28]: Hartree and Hartree-Fock methods, Density function theory (DFT) File:Lecture1.pdf

Lecture 2 [Nov. 7, 15:00 HIT K 52]: Different approximation for exchange correlation potential: LDA, LSDA, GGA; LDA+U, LDA+DMFT

Lecture 3: Applications of DFT:

## PDF version of tutorials

Practice 1 [Nov. 5, 9:00 HIT K 52]: LDA calculation of KCuF3 + short discussion about different types of wave-functions used in band structure calculations File:Practice1.pdf;

Practice 2: KCuF3: LDA+U, hoppings and exchange constants calculation, plot of orbital pattern.

## Input and output files for the tutorial

Main input file

**LDA:** Starting CTRL file, SCF CTRL, SCF out-file

**LDA+U:** Starting CTRL file, SCF CTRL, SCF out-file

**Orbital plotting:** Maple input file