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 in May 2019 from Monday 20th to Saturday 25 th .  

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 is free. Lunches will be taken in charge by the organization. We also have funding to cover housing expenses of participants. Please contact us.

We are grateful to labex PALM and NEXT for generous fundings

Registration


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

Auxiliary DFT (density fitting for Coulomb interactions, variational fitting of exact exchange for global and 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 for attosecond electron dynamics simulations, propagators, linear algebra libraries (Xiaojing Wu or Aurélien de la Lande)

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

Born-Oppenheimer  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 (additive schemes, embedding techniques, polarizable force fields for QM/MM, treatments of QM-MM frontiers) (Fabien Cailliez and Tzonka Mineva)

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

Participants

Lizandra Barrios Herrera (University of Calgary, Canada)

Sathishkumar Chinnasamy (Shanghai Jiao Tong University)

Fabio Finocchi (Institut des NanoSciences de Paris, Université Paris Sorbonne, Paris)

Gilles Frison (Ecole polytechnique, Palaiseau, France)

Pamela Gamero (Universidad catolica de Santa Maria, Arequipa, Peru)

Rogelio Gomez (ISM2, Université Aix Marseille, France)

Florian Le Dantec (CEA, France)

Luis Lopez-Sosa (CINVESTAV, Mexico city, Mexico)

Fernand Louisnard (Université Paul Sabatier, France)

Luis Hernández-Segura (CINVESTAV, Mexico city, Mexico)

Jiri  Hostas (University of Calgary, Canada)

Adrián Amor Martínez Carranza (CINVESTAV, Mexico city, Mexico)

Angela Parise (University of Calabria, Italy, University Paris Sud, France)

Lei Shi (University Paris Sud, France)

Kazi Shudipto Amin (University of Calgary, Canada)

Rika Tandiana (Université Paris Sud, France)

Valentin Thirion  (Université Paris Sud, Orsay, France)

Samira Zeroual (France)