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Spin-density-functional theory (SDFT) is the most widely implemented and applied formulation of density-functional theory. However, it is still finding novel applications, and occasionally encounters unexpected problems. In this paper we…

We consider ergodic random magnetic Schr\"odinger operators on the metric graph $\mathbb{Z}^d$ with random potentials and random boundary conditions taking values in a finite set. We show that normalized finite volume eigenvalue counting…

A system of electrons in a local or nonlocal external potential can be studied with 1-matrix functional theory (1MFT), which is similar to density functional theory (DFT) but takes the one-particle reduced density matrix (1-matrix) instead…

The stationary Schr\"odinger equation can be cast in the form $H \rho = E \rho$, where $H$ is the system's Hamiltonian and $\rho$ is the system's density matrix. We explore the merits of this form of the stationary Schr\"odinger equation,…

We propose and work out a reduced density matrix functional theory (RDMFT) for calculating energies of eigenstates of interacting many-electron systems beyond the ground state. Various obstacles which historically have doomed such an…

In [Phys. Rev. Lett. 127, 023001 (2021)] a reduced density matrix functional theory (RDMFT) has been proposed for calculating energies of selected eigenstates of interacting many-fermion systems. Here, we develop a solid foundation for this…

We show coincidence of the two definitions of the integrated density of states (IDS) for a class of relativistic Schroedinger operators with magnetic fields and scalar potentials, the first one relying on the eigenvalue counting function of…

The spin density wave (SDW) state of the uniform electron gas is investigated in the exact exchange approximation of noncollinear spin density functional theory (DFT). Unlike in Hartree-Fock theory, where the uniform paramagnetic state of…

This work presents a theory to unify the two independent theoretical frameworks of Kohn-Sham (KS) density functional theory (DFT) and reduced density matrix functional theory (RDMFT). The generalization of the KS orbitals to hypercomplex…

The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…

The Hohenberg-Kohn theorem of the density functional theory is extended by modifying the Levy constrained-search formulation. The new theorem allows us to choose arbitrary physical quantities as the basic variables which determine the…

Density Functional Theory (DFT) is one of the most used ab initio theoretical frameworks in materials science. It derives the ground state properties of a multi-atomic ensemble directly from the computation of its one-particle density \nr…

Consider a random regular graph of fixed degree $d$ with $n$ vertices. We study spectral properties of the adjacency matrix and of random Schr\"odinger operators on such a graph as $n$ tends to infinity. We prove that the integrated density…

Density functional theory (DFT) is an indispensable ab initio method in both quantum chemistry and condensed matter physics. Based on recent advancements in reduced density matrix functional theory (RDMFT), a variant of DFT that is believed…

We give an overview and extension of recent results on ergodic random Schr\"odinger operators for models on $\mathbb{Z}^d$. The operators we consider are defined on combinatorial or metric graphs, with random potentials, random boundary…

We survey recent results on spectral properties of random Schr\"odinger operators. The focus is set on the integrated density of states (IDS). First we present a proof of the existence of a self-averaging IDS which is general enough to be…

Coarse-grained spin density functional theory (SDFT) is a version of SDFT which works with number/spin densities specified to a limited resolution --- averages over cells of a regular spatial partition --- and external potentials constant…

In electronic many-particle systems, the mapping between densities and spin magnetizations, {n(r), m(r)}, and potentials and magnetic fields, {v(r), B(r)}, is known to be nonunique, which has fundamental and practical implications for…

Time-dependent density-functional theory (TDDFT) is a central tool for studying the dynamical electronic structure of molecules and solids, yet aspects of its mathematical foundations remain insufficiently understood. In this work, we…

In nuclear physics, Density Functional Theory (DFT) provides the basis for state-of-the art studies of ground-state properties of heavy nuclei. However, the direct relation of the density functional underlying these calculations and the…