Effective algorithms will be developed to allow the intended end users to deal with ever larger and ever more complex molecular and material systems. Current electronic structure theory is one example showing the way to go. The basis of efficient codes is the use of modern computer architectures, such as GPUs and massively parallel machines, and algorithms need to be developed correctly to take advantage of these computers. WG3 will encourage best practice in coding as well as look for practical solutions to common bottlenecks in computational needs. Parallel codes running efficiently in a wide range of computing environments, including Tier-0 and Tier-1 EU supercomputers are the goal. Standards and open-source modelling software and appropriate interfaces will be developed.

Leader: Maria Pilar de Lara-Castells

MC Members
Salutation First Name Family Name
Dr. Andreas Hauser
Prof. Benoît Champagne
Dr. Chiara Cappelli
Prof. Christoph Jacob
Prof. Graham Worth
Prof. Guntram Rauhut
Prof. Hans-Dieter Meyer
Prof. Jiri Vanicek
Prof. João Brandão
Prof. Kari Laasonen
Prof. Lauri Halonen
Prof. Leticia González
Mr. Magnus Ringholm
Dr. Malgorzata Biczysko
Dr. Maria Pilar de Lara
Dr. Milos Milcic
Prof. Nathalie Vaeck
Dr. Philippe Carbonniere
Prof. Rui Fausto
Dr. Sonja Grubisic
Prof. Tomaz Urbic
Dr. Shimshon Kallush
Dr. Miroslav Medved
Dr. Kaido Sillar

Non-MC Members
Salutation First Name Family Name
Prof. Berta Fernandez Rodríguez
Prof. Leonard Celine
Prof. Marti Pi
Dr. Nadine Halberstadt
Prof. Stephan Schlemmer
Dr. Oskar Asvany
Dr. Antonio Sarsa
Dr. Jorge Marques
Dr. Alexander Kulesza
Dr. Julien Bloino
Dr. Alexander O. Mitrushchenkov
Dr. Klaus vonHaeften
Prof. Thierry Stoecklin
Dr. Marta I.Hernández
Prof. GilberteChambaud
Prof. GöktuğAhunbay
Dr. ElenaVoloshina
Dr. RicardoFernández-Perea
Prof. Maria CarmenGordillo Bargueno
Dr. AlexandraViel
Dr. JörgMegow

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