Difference between revisions of "DFT-short-course"

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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