The past years since the publication of our review on subsystem density‐functional theory
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …

We review the role of self-consistency in density functional theory (DFT). We apply a recent
analysis to both Kohn–Sham and orbital-free DFT, as well as to partition DFT, which …

Quantum mechanical embedding methods hold the promise to transform not just the way
calculations are performed, but to significantly reduce computational costs and improve …

With the growing complexity of systems that can be treated with modern electronic-structure
methods, it is critical to develop accurate and efficient strategies to partition the systems into …

Two (so‐called left and right) variants of N‐centered ensemble density‐functional theory
(DFT) are presented. Unlike the original formulation of the theory, these variants allow for the …

One of the most important open challenges in modern Kohn-Sham (KS) density-functional
theory (DFT) is the correct treatment of systems involving fractional electron charges and …

The nonadditive, noninteracting kinetic energy (NAKE) is calculated numerically for
fragments of H2, Li2, Be2, C2, N2, F2, and Na2 within partition density functional theory …

Using the Runge-Gross theorem that establishes the foundation of time-dependent density
functional theory, we prove that for a given electronic Hamiltonian, choice of initial state, and …

We extend the frozen density embedding theory to non-integer subsystems' particles
numbers. Different features of this formulation are discussed, with special concern for …

Fifty years after the original formulation of density functional theory (DFT), subtle
consequences of the mathematical mappings underlying its formalism continue to merit new …