Accueil du site > Enseignement - Formation > Tutoriel CPMD-CP2K
- Day 1 : April, 6th 2010
- Lecture 1 (9h00-10h30) : Basic electronic structure (Rodolphe Vuilleumier)
- Lecture 1 (9h00-10h30) : Basic electronic structure (Rodolphe Vuilleumier)
- Lecture 2 (10h45-12h15) : DFT in plane wave basis sets : implementation (François-Xavier Coudert)
- Lecture 2 (10h45-12h15) : DFT in plane wave basis sets : implementation (François-Xavier Coudert)
- Practical work : input files
- Practical work : input files
- Day 2 : April, 7th 2010
- lecture 3 (9h00-10h30) : Optimization techniques (Mathieu Salanne)
- lecture 3 (9h00-10h30) : Optimization techniques (Mathieu Salanne)
- lecture 4 (10h45-12h15) : DFT in gaussian basis sets : implementation (RV)
- lecture 4 (10h45-12h15) : DFT in gaussian basis sets : implementation (RV)
- Practical work : input files
- Practical work : input files
- Day 3 : April, 8th 2010
- lecture 5 (9h00-10h30) : Ab initio molecular dynamics techniques (MS)
- lecture 5 (9h00-10h30) : Ab initio molecular dynamics techniques (MS)
- lecture 6 (10h45-12h15) : Wannier functions (Christian Simon)
- lecture 6 (10h45-12h15) : Wannier functions (Christian Simon)
- Practical work : input files
- Practical work : input files
- Day 4 : April, 9th 2010
- lecture 7 (9h00-10h30) : Property calculations (RV)
- lecture 7 (9h00-10h30) : Property calculations (RV)
- lecture 8 (10h45-12h15) : Free energy calculations (FXC)
- lecture 8 (10h45-12h15) : Free energy calculations (FXC)
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