GPAW 2013: Users and developers meeting¶

Technical University of Denmark, May 21-23, 2013

The 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
10:00	Jussi Enkovaara	Overview of GPAW	youtube
10:30	Jens Jørgen Mortensen	Short history of GPAW and latest news about PAW setups	youtube
11:00	Ask Hjorth Larsen	LCAO in GPAW	youtube
11:30	Samuli Hakala	Multi-GPU Accelerated Large Scale Electronic Structure Calculations	youtube
12:00		Lunch
13:30	Henrik H. Kristoffersen	Simple methods for photo reaction modeling	youtube
13:50	Lasse B. Vilhelmsen	Automated Two Step Structure Prediction within GPAW	youtube
14:10	Bjørk Hammer	Challenges with the currently (correctly) implemented NEB-method. Should ASE revert to the original more robust NEB-formulation with springs?	youtube
14:30	Jess Wellendorff	Exchange-correlation functionals with error estimation	youtube
15:00	Hannes Jónsson	Orbital density dependent functionals	youtube
15:30		Coffee
16:00	Per Hyldgaard	Electron response in the Rutgers-Chalmers van der Waals density Functionals	youtube
16:30	Thomas Olsen	Extending the random phase approximation with renormalized adiabatic exchange kernels	youtube
17:00	Mikael Kuisma	Spin-Polarized GLLB-SC potential and efficient real time LCAO-TDDFT for large systems	youtube
18:00		Barbecue

Wednesday (May 22)¶

9:00	Jun Yan	Plasmon, exciton and RPA correlation energy: implementations and applications based on linear density response function	youtube
9:30	Arto Sakko, Tuomas Rossi	Combining TDDFT and classical electrodynamics simulations for plasmonics	youtube
10:00	Falco Hüser	The GW approximation in GPAW	youtube
10:30		Coffee
11:00	Angel Rubio	Time-dependent density functional theory for non-linear phenomena in solids and nanostructures: fundamentals and applications	youtube
11:30	Michael Walter	Extensions to GPAW: From polarizable environments to excited state properties	youtube
12:00		Lunch
13:00	Lauri Lehtovaara	Au40(SR)24 Cluster as a Chiral Dimer of 8-Electron Superatoms: Structure and Optical Properties	youtube
13:30	Ivano E. Castelli	Computational screening of materials for water splitting	youtube
14:00		Coffee
14:15	Martti Puska	Non-adiabatic electron-ion dynamics	youtube
14:45	Ari Ojanperä	Applications of Ehrenfest dynamics: from excited state evolution of protected gold clusters to stopping of high-energy ions in graphene	youtube

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