Psi-k 2025 Conference Poster

Orbital-Free Density Functional Theory for Periodic Solids: Construction of the Pauli Potential Authors: Sangita Majumdar, Zekun Shi, Giovanni Vignale Conference: Psi-k 2025 View the full poster → Abstract We present (1) a constrained search method for the noninteracting kinetic energy functional T_s[n] for periodic densities, which has analytical functional derivative V_s[n] at fixed electron number; (2) a routine for the derivative discontinuity—the uniform shift in V_s[n] upon changing particle number—thereby diagnosing noninteracting insulators vs conductors.