CECAM Workshop
From the chemical bond to the chemical reactor
Computational and materials challenges in gas conversion technologies
Bangalore (India), August 25-28, 2014

This workshop, organized by CECAM, JNCASR, SISSA and CNR-IOM DEMOCRITOS will bring together the expertise of industrial R&D laboratories with the state-of-the-art academic competence in the field of experimental and computational catalysis.

The aims of the workshop are:
  • to identify the present challenges in materials and processes limiting the progress in gas conversion technologies;
  • to strengthen the synergy between academic and industrial research as well as between experimental and theoretical research in heterogeneous catalysis;
  • to explore new strategies for discovering new catalysts of industrial interest by computational modeling.

About 80 participants are expected, mostly from Asia and EU. The program will consist of key lectures from leading experimental and theoretical scientists as well as contributed oral presentations and a poster session.

The workshop will be followed by a 5-day school (1-5 Sept) on computational modeling for catalysis. The school will consist of morning lectures followed by hands-on sessions in the afternoon. The topics taught at the school will include: density functional theory, simulation of rare events, kinetic Monte Carlo.

Link to workshop website: www.democritos.it/bangalore2014

Computer modelling of materials at the nanoscale
An introduction and hands-on tutorial with the QUANTUM ESPRESSO distribution & YAMBO code
The University of Tokyo, Hongo campus, 23-26th April, 2014

Starting from a general introduction to DFT for electronic-structure calculations and geometry optimization in periodic and finite systems, more advanced topics will be covered, including the simulation of chemical reactivity, using NEB and advanced sampling techniques, and of dynamical processes and excited-state properties using Time Dependent DFT and Many Body Perturbation Theory methodologies.

Lecturers: Prof. Stefano Baroni (SISSA, Italy); Dr. Stefano Fabris (CNR-Democritos, Italy); Prof. Paolo Giannozzi (University of Udine, Italy); Dr. Andrea Marini (CNR, Italy); Dr. Yoshitaka Tateyama (NIMS, Japan), Dr. Iurii Timrov (SISSA, Italy).

Format of the course: theory lectures in the morning (8.45am-12pm) & hands-on tutorials with the QUANTUM ESPRESSO distribution and YAMBO code in the afternoon (2-6pm)

Prerequisites: Acquaintance with basic electronic-structure theory, based on Density Functional Theory, rudiments of many-body perturbation theory will be a plus; Elementary working experience with the UNIX operating system; Possession of a laptop that each participant will use to access the HPC resources used for the hands-sessions. Minimum hardware/software requirements: a wifi card and a working X11 windowing system; Proficiency in English language. Tutorial fee: 50.000 JPY (Company employees); 20.000 JPY (Academic Staff); 8.000 JPY (PhD, MA, BA Students).

Local Organizing Committee: Academic: Prof. Koichi Yamashita, Dr. Giacomo Giorgi, Dr. Mikiya Fujii, Dr. Ryota Jono, Mr. Hiroki Kawai, Ms. Ayako Kubo; Secretary: Mrs. Mayumi Iyama

For further information please contact Dr. Giorgi (giacomo_at_tcl.t.u-tokyo.ac.jp) (replace “_at_” with “@”)