New Density-Functional Theory Code MELIORA Released by LLE’s High-Energy-Density-Physics Theory Group

Top, from left to right: The MELIORA coding team members: Katie Hilleke, Nathaniel Shaffer, John Cappelletti, Suxing Hu, Marcos Ibáñez, Deyan Mihaylov, and Cody Reeth. Bottom: a simulation of a 3s orbital of krypton.


The density-functional theory (DFT) coding team, led by University of Rochester Department of Mechanical Engineering PhD student John Cappelletti (advised by Prof. Suxing Hu), has created a finite-element-based DFT code called MELIORA. This “adaptive-mesh” code was written in C++ using modern finite-element libraries, which balances efficiency and accuracy through flexible user control. This first-version (v1.0) release can accurately compute the electronic structure of any isolated atom in the periodic table approximately ten to one hundred times faster than existing DFT codes, while attaining very good agreement with the NIST database. MELIORA will help us answer some key high-energy-density questions related to inertial confinement fusion and the Stockpile Stewardship Program, such as shock release and viscus mixing. The MELIORA team includes High-Energy-Density Physics Theory Group undergraduate members Cody Reeth and Marcos Ibáñez, and LLE scientists Deyan Mihaylov, Nathaniel Shaffer, Katie Hilleke, and Suxing Hu.



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