Presentation Open Access

Software development strategy in the TREX Center of Excellence

Scemama, Anthony; Filippi, Claudia

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Targeting Real chemical accuracy at the EXascale

Quantum mechanical simulations play an important role in scientific and industrial applications, where understanding at the atomistic and electronic level is needed. In this context, density functional theory is generally the method of choice thanks to its relatively low computational cost and ability to appropriately describe the electronic properties of a variety of systems.  Despite the many successes, there are however materials or classes of materials properties (e.g.  magnetic systems, photo-induced processes, non-covalent interactions), where the mean-field picture becomes insufficient, and the fully correlated nature of the system must be considered. The computational cost of high-accuracy quantum mechanical approaches is orders of magnitudes larger than the cost of density functional theory, and their implementation must be reconsidered in order to take advantage of the architecture of modern and future supercomputers.

The TREX European Center of Excellence (CoE) will start in October. It aims at developing and promoting an open-source, high-performance software platform in the domain of high-accuracy (stochastic) quantum chemical simulations, designed for the upcoming Exascale architectures.  Here, we will present the main aspects of the TREX CoE and, in particular, describe our strategy to design a high-performance library for quantum Monte Carlo simulations

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