Program

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