Difference between revisions of "DFT-short-course"

From ALPS
Jump to: navigation, search
Line 9: Line 9:
 
== PDF versions of tutorials ==
 
== PDF versions of tutorials ==
  
Practice 1 [Nov. 5, 9:00 HIT K 52]:
+
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 ==
 
== Input and output files for the tutorial ==

Revision as of 17:56, 4 November 2008

PDF versions 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 versions 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