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

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Lecture 3 + Practise 2 [Nov. 7, 10:00 HIL E10.1]: Applications of DFT: Hopping calculation [[Image:Lecture3.pdf| alt pdf]]. | Lecture 3 + Practise 2 [Nov. 7, 10:00 HIL E10.1]: Applications of DFT: Hopping calculation [[Image:Lecture3.pdf| alt pdf]]. | ||

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+ | Lecture 3 + Practise 3 [Nov. 14, 10:00 HIT K52]: Applications of DFT: LDA+U calculation, may be orbital ordering and | ||

+ | exchange constants calculations | ||

== PDF version of tutorials == | == PDF version of tutorials == | ||

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

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== Input and output files for the tutorial == | == Input and output files for the tutorial == |

## Revision as of 22:18, 10 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 File:Lecture2.pdf

Lecture 3 + Practise 2 [Nov. 7, 10:00 HIL E10.1]: Applications of DFT: Hopping calculation File:Lecture3.pdf.

Lecture 3 + Practise 3 [Nov. 14, 10:00 HIT K52]: Applications of DFT: LDA+U calculation, may be orbital ordering and exchange constants calculations

## 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;

## 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