GPAW 2013: Users and developers meeting
Technical University of Denmark, May 21-23, 2013
../_images/workshop13_01_33-1.jpgThe meeting provides an overview of the present status of the open source electronic structure program GPAW. The latest developments will be illustrated through invited and contributed talks from GPAW developers/users and other scientists from computational condensed matter community. Topics include many-body methods for electronic transport and excitations, new exchange-correlation functionals, coupled electron-ion dynamics and applications within catalysis and energy materials research. The meeting comprises two days with oral presentations and poster session relevant to anyone interested in GPAW, followed by one day with hands-on coding activities for developers.
Location
Day 1 and 2 of the workshop will take place at DTU in building 306, auditorium 37. Day 3 will be in building 307, room 127. For directions, see this map.
Program
All talks are 25 minutes plus 5 minutes for questions (except three talks that are 15+5).
Tuesday (May 21)
10:00
Kristian Thygesen
Welcome
12:00
Lunch
14:10
Bjørk Hammer
15:30
Coffee
16:30
Thomas Olsen
Extending the random phase approximation with renormalized adiabatic exchange kernels
17:00
Mikael Kuisma
Spin-Polarized GLLB-SC potential and efficient real time LCAO-TDDFT for large systems
18:00
Barbecue
Wednesday (May 22)
9:00
Jun Yan
9:30
Arto Sakko, Tuomas Rossi
Combining TDDFT and classical electrodynamics simulations for plasmonics
10:30
Coffee
11:00
Angel Rubio
12:00
Lunch
13:00
Lauri Lehtovaara
Au40(SR)24 Cluster as a Chiral Dimer of 8-Electron Superatoms: Structure and Optical Properties
14:00
Coffee
Thursday (May 23)
Activities for GPAW developers (we start at 9:00):
Coordination of code development and discussions about the future: Quick tour of ongoing projects — what’s the current status?
Introduction to Sphinx and reStructuredText
Introduction to testing of GPAW
Hands on: Write new documentation/tutorials and how to make sure they stay up to date
Lunch
Status of unmerged branches:
rpa-gpu-expt
cuda
lcaotddft
lrtddft_indexed
aep1
libxc1.2.0
Questions open for discussion:
When do we drop support for Python 2.4 and 2.5?
Strategy for porting GPAW to Python 3?
Switch from SVN to Bazaar and Launchpad?
Hands on: Write new documentation/tutorials — continued
Approximately 14:00: Presentations of today’s work and wrap up