Fréjus, French Riviera. May 26-30 2019

tutorial

Since 2015 the deMon developers workshop is accompanied by a training session on the deMon2k and deMon-nano programs.

 

the tutorial will take place on the campus of University Paris Saclay, in the south suburb of Paris, more specifically at la “Maison de la Simulation” and the Laboratoire de Chimie Physique from Monday 20th 2019 to Saturday 25 th 2019.  

 

Morning lectures on the most important topics will be given by internationally renowned experts  In the afternoons the participants will put this knowledge into practice during hands-on tutorials and will work on specific projects.

 

Registration


 Generalities and historic of DFT (Hohenberg and Kohn theorems, Kohn-Sham approach…). (Dennis Salahub).

Auxiliary DFT (Variational density fitting, fitting of exact exchange for global or range separated hybrids, advanced linear algebra algorithms for density fitting) (Andreas Köster)

Auxiliary Density Perturbation Theory for response properties. Magnetic properties by ADPT (NMR shieldings,  g-tensors, magnetizability, spin-coupling constants… ) (Bernardo Zuniga)

Time-Dependent ADFT: Runge and Gross theorem. Linear response formulation (absorption spectra; Mark E. Casida). Real-time propagation of the density, propagators, adapted linear algebra libraries (attosecond electron dynamics; Xiaojing Wu)

Inner-shell spectroscopies within the ADFT approach (NEXAFS, XES) (Lars G.M. Pettersson)

Multicomponent DFT: inclusion of nuclear quantum effects. Introduction of auxiliary fitted densities, electron-proton correlation functionnals. (Aurélien de la Lande)

Born-Oppenheimer and Car-Parrinello MD molecular dynamics simulations based on ADFT (Patrizia Calaminici)

Non-adiabatic MD based on real time Time-Dependent ADFT. (Aurelio Alvarez Ibarra)

Modeling complex molecular systems 1. DFT/MM approaches (subtractive and additive schemes, embedding techniques, polarizable force fields for QM/MM, treatments of QM-MM boarders) (Fabien Cailliez and Tzonka Mineva)

Modeling complex molecular systems 2. DFTB (basic theory, self-consistent-charge, DFTB-CI,CPMD, Ehrenfest MD? ) (Mathias Rapacioli)