The MELIORA Project: Developing a finite-element based mixed-deterministic-stochastic density functional theory code for high-energy-density science applications

First-principles calculations based on density-functional theory (DFT) play a vital role in advancing our understanding of high-energy-density (HED) sciences, complementing experimental efforts. Most existing DFT codes solve the deterministic Kohn-Sham equations using a plane-wave basis with uniform spatial grids. While effective in many contexts, this approach restricts its applicability to moderate mass densities (ρ=1~100 g/cm³) and temperatures below the Fermi temperature (T<T_F). To overcome these limitations, we have initiated the MELIORA project, which integrates the finite-element discrete-variable representation [1] with the mixed-deterministic-stochastic DFT method [2] to form a universal, real-space DFT framework. MELIORA is essentially an adaptive-mesh code with flexible boundary conditions, capable of performing all-electron DFT calculations using either bare-Coulomb or pseudopotentials across a broad range of densities and temperatures relevant to HED sciences. In this talk, we will present the current status and future development direction of MELIORA, demonstrate its capabilities in addressing challenging HED-science problems, and compare its performance with other widely used DFT codes.



[1] B. I. Schneider, L. A. Collins, S. X. Hu, Phys. Rev. E 73, 036708 (2006).

[2] A. J. White and L. A. Collins, Phys. Rev. Lett. 125, 055002 (2020).