Difference between revisions of "DFT-short-course"

From ALPS
Jump to: navigation, search
(PDF version of lectures)
Line 7: Line 7:
 
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]].
  
Lecture 3 + Practise 3 [Nov. 14, 10:00 HIT K52]: Applications of DFT: LDA+U calculation, may be orbital ordering and  
+
Lecture 3 + Practise 3 [Nov. 14, 10:00 HIT K52]: Applications of DFT: LDA+U calculation, orbital ordering and  
exchange constants calculations
+
exchange constants calculations [[Image:Lecture4.pdf| alt pdf]].
  
 
== PDF version of tutorials ==
 
== PDF version of tutorials ==

Revision as of 10:39, 14 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, orbital ordering and exchange constants calculations File:Lecture4.pdf.

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