Difference between revisions of "DFT-short-course"

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== PDF versions of lectures ==
+
== PDF version of lectures ==
  
 
Lecture 1 [Oct. 28]: Hartree and Hartree-Fock methods, Density function theory (DFT) [[Image:Lecture1.pdf| alt pdf]]
 
Lecture 1 [Oct. 28]: Hartree and Hartree-Fock methods, Density function theory (DFT) [[Image:Lecture1.pdf| alt pdf]]
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Lecture 3: Applications of DFT:
 
Lecture 3: Applications of DFT:
  
== PDF versions of tutorials ==
+
== 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
 
Practice 1 [Nov. 5, 9:00 HIT K 52]: LDA calculation of KCuF3  + short discussion about different types of wave-functions used

Revision as of 16:56, 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;

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