Simulation Laboratory Quantum Materials

SimLab Mission

The Simulation Laboratory Quantum Materials (SLQM) provides expertise in the field of quantum-based simulations in Materials Science with a special focus on high-performance computing. SLQM acts as a high-level support structure in dedicated projects and hosts research projects dealing with fundamental aspects of code development, algorithmic optimization, and performance improvement. The Lab acts as an enabler of large-scale simulations on current HPC platforms as well as on future architectures by targeting domain-specific co-design processes.

Introduction

Three are the major keys driving the new SimLab “Quantum Materials”: interdisciplinarity, flexibility, and sustainability. Interdisciplinarity drives the progress in all solid-state methods. Specifically it is necessary to establish an increasing and extensive cooperation between physicists, chemists, computer scientists and applied mathematicians. Heterogeneity of implementation affects most state-of-the-art codes which are written in a variety of styles and programming languages culminating in huge legacy programs. In order to parallelize, maintain and port these codes on current and future architectures it is essential to establish a set of flexible programming practices closely linked to the evolution of the hardware. Sustainability has to do with the ability of creating and maintaining a stable structure with a level of human resources sufficient to support an adequate and steady number of activities.

Activities

All three keys play a role in shaping the three main areas of activity of the lab: research, support and securing funding. These activities are also closely inter-connected and include:

• The development of a numerical library (JuNLib) tailored to computational tasks emerging from Materials Science codes;
• The optimization and modernization of Materials Science codes running on supercomputing architectures;
• The maturation of mathematical models and tools for the advancement of simulation methods in Materials Science;
• The execution of large scale simulations and their analysis;
• Supporting flexible and sustainable programming practices for software developed in the Materials Science community;
• The maintenance of a team of qualified scientists and technicians through funding initiatives;
• The organization of workshops, symposia and courses pertaining to HPC and simulations in the realm of Quantum Materials Science.

Foundation

The SLQM was officially established on 1 January 2017 by the Jülich Supercomputing Centre, following the sunsetting of the JARA-HPC SimLab “ab initio”. Positioned at the intersection between two main pillars (HPC and Energy Materials) of the Strategic Priorities that are part of the re-alignment of the Forschungszentrum Jülich, SLQM naturally bridges the gap between material simulations based on quantum mechanical methods and high-performance computing.