Fréjus, French Riviera. May 26-30 2019


Invited researchers:

The deMon developers workshop is an opportunity to exchange with researchers not necessarily using deMon programs. In 2019 the following researchers already accepted our invitation to attend the workshop:
– Elise Dumont (ENS Lyon)
– Emmanuel Fromager (Université de Strasbourg)
– Natacha Gillet (Université de Strasbourg)
– Adèle Laurent (CNRS, Université de Nantes)
– Maximilien Levesque (CNRS, ENS Paris)
– Thomas Niehaus (Université Claude Bernard)
– Andreas Savin (CNRS, Univerité Paris Sorbonne)

Tentative titles:

  • Dennis Salahub : deMon Quo Vadis ?
  • Thomas Niehaus: Range-separated functionals in DFTB for ground and excited states
  • Aurélien de la Lande: New functionalities of deMon2K for user-friendly QM/MM simulations
  • Nohad Gresh: Recent validations of the ab initio-grounded SIBFA polarizable molecular mechanics/dynamics potential. Perspectives for large-scale, massively parallel, molecular dynamics simulations
  • Emmanuel Fromager: A many-weight-dependent approach to excited states in density-functional theory for ensembles
  • Andreas M. Köster: Development Report on deMon2k Version 6.x
  • Elfi Kraka: Exploiting vibrational spectra – the local vibrational mode analysis
  • Patrizia Calaminici: Mixed second and third energy derivatives from auxiliary density perturbation theory
  • Maylis Orio: Computational study of magnetic properties of polynuclear transition metal complexes
  • Evgeny Posenitskiy: Implementation of non-adiabatic dynamics and its application to the relaxation of excited polyacenes
  • Elise Dumont: QM/MM investigations of DNA lesions: what can we learn so far ?
  • Mathias Rapacioli: Theoretical insights into the dissociation of PAH clusters
  • Adrian Amor Martinez carranza: Symmetry adapted density fitting
  • Fernand Louisnard: Parallel-Tempering Path-Integral Molecular Dynamics approach to water clusters simulations
  • Luis Lopez Sosa: Constraint Optimization on a Hypersphere
  • Luis I. Hernandez-Segura: Linear response time dependent auxiliary density functional theory in deMon2k: Current development and perspectives
  • Luigi Genovese: Potentialities of Wavelet formalisms for large-scale DFT calculations and beyond
  • Vladimir Malkin: Visualization of EPR hyperfine structure coupling pathways
  • Olga Malkina: A mystery of a through-space indirect NMR spin-spin coupling between two hydrogen atoms
  • Lars. Petterson: Storing Solar Energy in Chemical Bonds
  • Natacha Gillet: Recent development of DFTB/MM for transfer mechanisms in proteins