2 papers
physics.comp-ph2025
Orbital-Free Density Functional Theory for Periodic Solids: Construction of the Pauli Potential
Sangita Majumdar, Zekun Shi, Giovanni Vignale
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic…
physics.chem-ph2024
Diagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory
Tianbo Li, Min Lin, Stephen Dale +4
We present a novel approach to address the challenges of variable occupation numbers in direct optimization of density functional theory (DFT). By parameterizing both the eigenfunc…