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Cours du pole Sud-Est 2018-2019

par Sud-Est - 30 septembre 2018

This series of lectures takes place at ENS/Centre Blaise Pascal on three Mondays (3ECTS). A winter school will be held from 21-24 January (another 3 ECTS). All together it covers modern problems in computational chemistry, from biomolecules to material sciences, and with an adequate range of techniques.

Lecture notes will be sent by email directly to the participants.

Enseignants participants au label cette année : / Lecturers

  • Marie-Bernadette Lepetit (Institut Néel, Grenoble) : magnetism
  • Yohann Moreau (UGA/CEA)
  • Stephane Humbel (U. Aix-Marseille)
  • Luca Monticelli (IBCP Lyon)
  • Elise Dumont (ENS Lyon)
  • Mark Casida (UGA)

Bloc 1 : Vers les effets dynamiques - Towards dynamic effects

  • Lundi 19 Nov
    • 9h-17h30 TP (hands on) Luca Monticelli : Enhanced sampling techniques in molecular dynamics
  • Lundi 26 Novembre
    • 9h-17h30 DFT and reactivity, S. Humbel
  • Lundi 17 December
    • 9h-17h30 : Molecular magnetism, MB Lepetit

Winter school

 : 21-24 January 2019 (4 days in total) Timetable to be updated : TDDFT 1 & 2, molecular dynamics.

Bloc 2 : Fine quantum effects, rehearsing molecular dynamics

  • Monday 21 Jan.
    • All-day lecture+TP by Mark E. Casida :
      • 9h00­-10h30 Lecture on HF and CIS from the standpoint of excited states. Notion of singlet and triplet states. Second quantization and equation of motion method.
      • 10h45­-11h15 Exercice on H2 (part 1). Expression of the energy by mono-determinental methods.
      • 13h30-­15h00 Lecture on TD­DFT, theorems. Casida equation. Examples where it works… and where it does not. What to do next.
      • 15h15­-16h45 Exercice on H2 (part 2). Excited states and dissociation.
      • 17h00­-18h30 TP on H2 and other molecules

Lectures notes can be found on Mark’s web page :

  • Tuesday 22 Jan.
    • 9h-17h All-day lecture + tutorial on BPTI by Yohann Moreau
  • Wed. 23 Jan.
    • 9h-12h lecture on post-hartree Fock method by Marie-Bernadette Lepetit
    • 13h30-17h hands-on (ORCA, Copper dimer)
  • Thursday 24 Jan. by C. Morell / Jorge Martinez-Araya (U. Santiago, Chile)
    • 9h30-12h conceptual DFT lecture
    • 13h30-17h conceptual DFT hands-on

Examen : short written reports on hands-on