Atoms, the fundamental building blocks of everything in nature, are both ubiquitous and mysterious. As such, advances in energy, material science and medicine rely on solving the mysteries of how the behavior of atoms changes in the presence of nuclear, chemical and electromagnetic forces. A research program headed by Metin Aktulga develops advanced simulation software for tracking matter atom by atom that’s fast, accurate and reliable enough to serve as a tool for scientific discovery.
Aktulga, associate professor in the Department of Computer Science and Engineering, says simulation software has become an indispensable tool for diverse fields of science, from nuclear physics and biochemistry to chemical engineering and materials sciences. While problems studied in these fields look very different from each other, fundamentally they share the same computational challenges: how to utilize hundreds to thousands of computer chips in parallel to calculate the interactions between particles accurately, yet efficiently? Otherwise, these calculations could take weeks to months on even the fastest supercomputers in the world.
A key factor in the success of the simulation tools developed by Metin’s group is their strategy to go the extra mile and build their computational advances into the codes scientists already use. Among these are LAMMPS used by materials and molecular scientists; AMBER used for studying proteins, DNA and other biomolecules; QUICK used for understanding the electronic structure of molecules; and MFDn used in nuclear physics.
By focusing on problems shared across scientific disciplines and developing algorithms to tackle them in production-ready software, Metin and his group help academic and industrial scientists far outside computer science and engineering make advances in their fields. Specifically, organizations seeking innovation in batteries and energy storage, catalysis, combustion, semiconductors and drug design can use the atomistic simulation software in place of expensive experimentation.
To learn more about Aktulga’s work:
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