High Performance Computing in material science

Prof. Othmane Bouhali Director of research computing Texas A&M University, Qatar

(By Prof. Othmane Bouhali is a research professor and director of research computing at Texas A&M University at Qatar)

Computer simulations have become an important methodology in advancing science and engineering. It helps getting insight of physical phenomena such as climate change, drug discovery, materials design…

Large scale simulation relies on advanced computing infrastructure known as High Performance Computing (HPC). With the increase in power and scale of HPC systems together with the emergence of highly parallel and scalable software, scientists have a deeper understanding of physical phenomena and can tackle complex problems that were until recently not accessible. Material science is one of the major scientific discipline to benefit from the advancement of HPC.

However, there are still a number of challenges to be addressed. In particular, more efforts have to be put in two main areas: providing more efficient algorithms that scale with the rapid growth in processing power and handling the data deluge associated with experimental and simulation results. We will review recent development in large scale simulation and visualization in the three areas: hardware, software and data analysis with a focus on subject related to material science.


Prof. Othmane Bouhali is a research professor and director of research computing at Texas A&M University at Qatar. He is the founder and director the Texas A&M Advanced Scientific computing (TASC) center. He was the head of the computing group at the High Energy Physics (HEP) institute of Brussels. He took important computing and simulation responsibilities in HEP experiments, mainly in the area of scientific grid computing. Since 1994 he is a member of the Compact Muon Solenoid (CMS) experiment at the Large Hadron Collider (LHC) at the European Organization for Nuclear Research (CERN). He was also a member of the HERMES international collaboration at the Deutsche Electron Synchrotron DESY) in Hamburg and the Amanda/ICECUBE neutrino telescope at the South Pole. His research interests include: high performance computing, radiation detectors development, medical physics and 3D scientific visualization. He has supervised more than 15 PhD and Master students.