Related papers: A quantitative Hohenberg-Kohn theorem and the unex…
The Hohenberg-Kohn (HK) theorem is one of the most fundamental theorems of quantum mechanics, and constitutes the basis for the very successful density-functional approach to inhomogeneous interacting many-particle systems. Here we show…
The density-functional approach to quantum electrodynamics is extending traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we…
A new framework is presented for evaluating the performance of self-consistent field methods in Kohn-Sham density functional theory. The aims of this work are two-fold. First, we explore the properties of Kohn-Sham density functional theory…
The density of an atom in a state of well-defined angular momentum has a specific finite spherical harmonic content, without and with interactions. Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and Local Density…
In this work, we use monotonicity-based methods for the fractional Schr\"odinger equation with general potentials $q\in L^\infty(\Omega)$ in a Lipschitz bounded open set $\Omega\subset \mathbb R^n$ in any dimension $n\in \mathbb N$. We…
The density functional theory (DFT) is a remarkably successful theory of electronic structure of matter. At the foundation of this theory lies the Kohn-Sham (KS) equation. In this paper, we describe the long-time behaviour of the…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
Persistent homology maps a simplicial complex filtered by elements in $\mathbb R$ to finite formal sums of elements of $\mathbb R_{\leq}^{2} = \{ (b,d) \in \mathbb R^2 \cup \{ \infty \} \mid b < d \}$ called (finite) persistence diagrams.…
We discuss relations between several relativistic spin observables and derive a Lorentz-invariant characteristic of a reduced spin density matrix.A relativistic position operator that satisfies all the properties of its nonrelativistic…
The Kohn-Sham iteration of generalized density-functional theory on Banach spaces with Moreau-Yosida regularized universal Lieb functional and an adaptive damping step is shown to converge to the correct ground-state density. This result…
We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…
In this paper we focus on different -- global, semi-local and local -- versions of Hoffman type inequalities expressed in a variational form. In a first stage our analysis is developed for generic multifunctions between metric spaces and we…
Two-component Fermi gases with tunable repulsive or attractive interactions inside quasi-one-dimensional (Q1D) harmonic wells may soon become the cleanest laboratory realizations of strongly correlated Luttiger and Luther-Emery liquids…
Informed by an abstraction of Kohn-Sham computation called a KS machine, a functional analytic perspective is developed on mathematical aspects of density functional theory. A natural semantics for the machine is bivariate, consisting of a…
We develop an action formulation of stochastic dynamics in the Hilbert space. By generalizing the Wiener process into 1+3-dimensional spacetime, we define a Lorentz-invariant random field. By coupling the random to quantum fields, we obtain…
In the context of continuous zooming systems $f:M \to M$ on a compact metric space $M$, which include the non-uniformly expanding ones, possibly with the presence of a critical set, with the zooming set dense in $M$, we prove that any…
Let $Z^H= \{Z^H(t), t \in \R^N\}$ be a real-valued $N$-parameter harmonizable fractional stable sheet with index $H = (H_1, \ldots, H_N) \in (0, 1)^N$. We establish a random wavelet series expansion for $Z^H$ which is almost surely…
We study the locus of smooth hypersurfaces inside the Hilbert scheme of a smooth projective complex variety. In the spirit of scanning, we construct a map to a continuous section space of a projective bundle, and show that it induces an…
A thesis providing a pedagogical introduction to the problem of achieving self-consistency in density functional theory. Contained is an introduction to the framework of Kohn-Sham density functional theory, leading then to the…
Uniform semiclassical approximations for the number and kinetic-energy densities are derived for many non-interacting fermions in one-dimensional potentials with two turning points. The resulting simple, closed-form expressions contain the…