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D3.2.: Identification/Selection Of E-Cam Quantum Dynamics Codes For Developement

Authors: Bonella, Sara; Mališ, Momir; Curchod, Basile; Seitsonen, Ari;

D3.2.: Identification/Selection Of E-Cam Quantum Dynamics Codes For Developement

Abstract

As technologies reach atomic length and energy scales, the simulation of quantum effects acquires practical interest beyond basic science in areas ranging from sustainable energy, to medicine, to quantum computing. Brute force simulation of quantum dynamical properties, however, is currently out of reach due to the exponential scaling of its cost with the system size, and the development of approximate methods is an active field that must be coupled with the development of highly effective software to reach the computational capacity necessart to target significant applications. The goal of E-CAM’sWork-package 3 "QuantumDynamics" (WP3) is to develop software to contribute to this effort by implementing relevant algorithms and fostering the transition from in-house codes to reliable, modular, scalable and well documented community packages. In this report, we first review current algorithms for the simulation of quantum dynamics, focusing in particular on approximate schemes that achieve satisfactory accuracy with manageable numerical cost and have good potential for massively parallel implementations. We then discuss software packages that make these methods available, focusing in particular on codes that enable to interface quantum dynamical algorithms with ab initio evaluation of the interactions in the system. Finally, we give an overview of the software modules to be developed within WP3 of E-CAM.

Keywords

software development, quantum dynamics, interfacing with electronic structure calculations

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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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