Newsletter

October 2018

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The Curse of Dimensionality in Data-Intensive Modeling in Medicine, Biology, and Diagnostics

https://www.e-cam2020.eu/interview-with-tim-conrad/

With Prof. Tim Conrad (TC), Free University of Berlin, and Dr. Donal Mackernan (DM), University College Dublin.


In this E-CAM interview with Prof. Tim Conrad, the growing importance of diagnostics in medicine and biology is discussed, including concepts rooted in signal analysis relevant to systematic dimensional reduction, and pattern recognition, and the possibilities of their application to systematic coarse-graining. The opportunities and challenges for scientists of start-up companies are also discussed based on experience.

Upcoming event

Extended Software Development Workshop: Scaling Electronic Structure Applications

7-18 January 2019, CECAM-IRL
Organisers: Nick Papior, Yann Pouillon, Micael Oliveira, Fabiano Corsetti, Volker Blum, Emilio Artacho, David D. O'Regan, Charles Patterson, Stefano Sanvito, Donal MacKernan
E-CAM is organising a two week (7-18 January 2019) Extended Software Development Workshop in Dublin, Irland that will focus on training of latest parallelization paradigms for scaling of electronic structure applications, implementation of the best strategies for parallelizing and optimizing, with an emphasis on the scalability of the Electronic Structure Library (ESL) applications.

E-CAM Case Study: Designing control pulses for superconducting qubit systems with local control theory

qubits_with_labels

By Dr. Momir Mališ, École Polytechnique Fédérale de Lausanne

Abstract

A quantum logic gate is one of the key components of the quantum computer, and designing an effective quantum universal gate is one of the major goals in the development of quantum computers. We have developed a software based on local control theory to design efficient state preparation control pulses for universal quantum gates which drive full population transfer between qubit states.

New Publication

Adaptive Resolution Molecular Dynamics Technique: Down to the Essential

adress_fig_1
A new publication by the Theoretical and Mathematical Physics in Molecular Simulation group of the Freie Universität Berlin, lead by Prof. Luigi Delle Site, E-CAM partner, was published in the Journal of Chemical Physics. In it, the authors study the application of the thermodynamic force in the coupling region of an adaptive resolution molecular dynamics simulation (AdResS) approach which assures thermodynamic equilibrium and proper exchange of molecules between atomistically resolved and coarse-grained regions.

Scientific reports from the 2018 E-CAM workshops are now available on our website

Scientific reports from the 2018 E-CAM workshops are now available on our website
The scientific reports from the following E-CAM workshops held in 2018 are available for download:

Featured Software Modules

modules

Improving I/O of DL_MESO_DPD files using SIONlib

This module implements the SIONlib library to optimize the I/O (reading/writing) of the trajectory files generated by DL_MESO_DPD, the Dissipative Particle Dynamics (DPD) code from the DL MESO package. SIONlib is a library for writing and reading binary data to/from several thousands of processors into one or a small number of physical files. For parallel access to files, only the …
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PaPIM: A code for Quantum Time Correlation Functions

PaPIM: A code for Quantum Time Correlation Functions
PaPIM code is a package to study the (quantum) properties of materials, and in particular time correlation functions, via the so-called mixed quantum-classical methods. In these schemes, quantum evolution is approximated by appropriately combining a set of classical trajectories for the system. Several quantum effects, for example, the possibility to find atoms in classically forbidden regions (tunneling), are reproduced …
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All featured modules

Submitted deliverables

D1.4: Classical MD E-CAM Modules III

Software modules delivered to the E-CAM repository in the area of Classical Mechanics.

D2.4: Electronic structure E-CAM modules III

Software modules delivered to the E-CAM repository in the area of Electronic Structure.

D7.5: Hardware developments III

Update on the hardware developments that will affect the scientific areas of interest to E-CAM and discussion of project software needs with hardware and software vendors.
All deliverables
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This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 676531
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