Prof. Ed Valeyev receives $2M award from Department of Energy
(July 2, 2021) Prof. Edward Valeyev and collaborators at Stony Brook University and University of Tennessee have received $2M in funding from the Department of Energy (DOE) for a project titled, “Numerically-Exact Relativistic Many-Body Electronic Structure of Heavy Elements” which will develop advanced numerical methods for simulating electrons in heavy-element-containing molecules.
Valeyev’s project was selected along with eight others as part of the DOE Office of Basic Energy Sciences’ $28.9 million initiative to develop advanced chemical sciences software. Each project will develop a computational method and open-source code to take advantage of the DOE National Laboratories’ rapidly advancing supercomputing capabilities, including soon-to-be-deployed exascale supercomputers.
Heavy elements have various important applications from energy production and storage to classical and quantum processing, but there is a need to better understand and control the electronic structure within heavy-element-containing materials. Current traditional numerical representations are limited in their ability to accurately describe the quantum states of electrons in these elements, but recent breakthroughs offer a new approach which reveals the nearly-exact location of relativistic electrons. Valeyev and his group will develop and deploy non-traditional real-space numerical representations to predictively model the electrons within the materials. These new methods will be publicly available through open-source software which can be deployed on high-performance computing platforms such as the DOE’s aforementioned exascale supercomputers.