SQARE (solvers for quantum atomic radial equations) is a library of utilities intended for dealing with functions discretized on radial meshes, wave-equations with spherical symmetry and their corresponding quantum states. The utilities are segregated into three levels: radial grids and functions, ODE solvers, and states.
For more information see modules SQARE radial grids and functions, SQARE ODE and SQARE states documentations.
An event to bring together the quantum information and HPC communities to discuss their specific expertise and outline the bridges that will eventually identify: (1) the future role of quantum technologies in scientific fields where HPC is currently dominant; (2) the use of existing HPC platforms to demonstrate the potentialities of future quantum technologies to simulate materials and biological systems.
E-CAM WP leader Sara Bonella and the industrial partner from IBM, Ivano Tavernelli, are co-organizers of this event.
For more information on this workshops that will take place in ETH Zurich 22-24 August 2017 see here.
The ETP4HPC initiative is inviting the industrial HPC users to a attend a workshop in June 22, Frankfurt, to discuss their needs and expectations regarding the potential use of Extreme Scale Demonstrators’ (EsDs).
For more information on the workshop please visit the workshop webpage: http://www.etp4hpc.eu/en/
Take a look at our new front page: check out our upcoming events; latest news; stories; learn more about some of our software developments; among many others interesting topics. We look forward to your visit!
Module ClassMC samples the system phase space using the classical Boltzmann distribution function and calculates the time correlation functions from the sampled initial conditions. For more information check the module documentation here.
This module, based on OpenPathSampling, calculates the flux out of a state and through an interface, or the rate of the transition between two states, while running a trajectory. For more information check the module documentation here.
By Prof. David Ceperley, University of Illinois Urbana-Champaign
The computer simulation of electrons, atoms, molecules, and their assemblies in soft and hard matter is foundational for many scientific disciplines and important commercially. Exascale computing is coming and our community should take part as are our colleagues in lattice gauge theory, climate modeling, cosmology, genomics and other disciplines. Continue reading…
By Prof. Mike Payne, University of Cambridge
In many countries there is increasing demand for measurable socio-economic impact from academic research. Perhaps the UK is furthest down this path with a significant fraction of the funding for Universities dependent on the ‘Impact’ (defined as impact outside of academia) of the research performed [1]. However much we might wish to ignore this trend, I am convinced that it will only increase, at least over the short to medium term. I also believe that, as a community, Continue reading…
By Prof. Giovanni Ciccotti, University of Rome La Sapienza
Numerical physics, i.e. numerical calculations serving the needs of traditional theoretical physics, exists at least since the times of Galileo, and probably long before. As Computer Simulation (started with solving problems in Statistical Mechanics), it exists only since the end of the second World War. It is based on the possibility of having computation speeds largely beyond human capabilities, even including speeds reachable by exploiting team work. Continue reading…
In our fifth newsletter, we highlight the programme of events 2017, and present the profiles of the new Project Technical Manager, Ignacio Pagonabarraga, and the Project Coordinator, Ana Catarina Mendonça. We describe the nature of the E-CAM extended software development workshops and the outputs from these events in 2016, and present a report from the E-CAM second General Assembly. A summary of the deliverables due during period covered by the Newsletter is also presented. An opinion piece by Prof. David Ceperley poses the question “Does our simulation community need EXASCALE?”, and offers his perspective.
See the newsletter here.
