4 papers
Current density functional theory in the age of generalized Kohn-Sham theories
Giovanni Vignale
I review the evolution of electronic non-relativistic current density functional theory (CDFT) from its original formulation in the late 1980's to present day's formulations, which…
Ward identities and orbital magnetization in current density functional theory
Giovanni Vignale, Junren Shi, Di Xiao +1
We revisit the derivation of the orbital magnetization formula for periodic crystals in current density functional theory (CDFT)[1]. Our new derivation computes the linear response…
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…
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…