Related papers: Nonexistence in Thomas-Fermi-Dirac-von Weizs\"acke…
We consider the zero mass limit of a relativistic Thomas-Fermi-Weizsaecker model of atoms and molecules. We find bounds for the critical nuclear charges that ensure stability.
In this paper we consider minimizers for nonlocal energy functionals generalizing elastic energies that are connected with the theory of peridynamics \cite{Silling2000} or nonlocal diffusion models \cite{Rossi}. We derive nonlocal versions…
We study existence and qualitative properties of the minimizers for a Thomas--Fermi type energy functional defined by $$E_\alpha(\rho):=\frac{1}{q}\int_{\mathbb{R}^d}|\rho(x)|^q…
The aim of this article is to propose a mathematical model describing the electronic structure of crystals with local defects in the framework of the Thomas-Fermi-von Weizs\"acker (TFW) theory. The approach follows the same lines as that…
We prove the ionization conjecture within the Hartree-Fock theory of atoms. More precisely, we prove that, if the nuclear charge is allowed to tend to infinity, the maximal negative ionization charge and the ionization energy of atoms…
We study the spectral properties of minimizers of the M\"uller functional for atoms and molecules with $N$ electrons and total nuclear charge $Z$. We prove that under some suitable assumptions on $Z$ and $N$, the $k$-th eigenvalue of a…
In this paper we study the large-Z behaviour of the ground state energy of atoms with electrons having relativistic kinetic energy sqrt(p^2c^2+m^2c^4)-mc^2. We prove that to leading order in Z the energy is the same as in the…
We bound the number of electrons $Q$ that an atom can bind in excess of neutrality for density functionals generalizing the classical Thomas-Fermi-Weizs\"acker functional: instead of the classical power $5/3$ more general powers $p$ are…
We present an energy functional for a Thomas-Fermi type two-fluid model of a self-gravitating non-rotating charged body, with a non-relativistic kinetic energy. We prove that, under certain conditions on the total number of positively…
In this paper we study the existence of minimizers for interaction energies with the presence of external potentials. We consider a class of subharmonic interaction potentials, which include the Riesz potentials $|{\bf…
The energy spectra of atomic ions are re-examined from the point of view of Thomas-Fermi scaling relations. For the first ionization potential, which sets the energy scale for the true discrete spectrum, Thomas-Fermi theory predicts the…
We study the two dimensional Lennard-Jones energy per particle of lattices and we prove that the minimizer among Bravais lattices with sufficiently large density is triangular and that is not the case for sufficiently small density. We give…
We study the reduced Bogoliubov-Dirac-Fock (BDF) energy which allows to describe relativistic electrons interacting with the Dirac sea, in an external electrostatic potential. The model can be seen as a mean-field approximation of Quantum…
Whereas many different models exist in the mathematical and physics literature for ground states of non-relativistic crystals, the relativistic case has been much less studied and we are not aware of any mathematical result on a fully…
We study the energy of relativistic electrons and positrons interacting via the second quantized Coulomb potential in the field of a nucleus of charge Z within the Hartree-Fock approximation. We show that the associated functional has a…
We prove the existence of non-trivial global minimizers of a class of free energies related to aggregation equations with degenerate diffusion on $\Real^d$. Such equations arise in mathematical biology as models for organism group dynamics…
We consider two nonlocal variational models arising in physical contexts. The first is the Thomas-Fermi-Dirac-von Weiz\"{a}cker (TFDW) model, introduced in the study of ionization of atoms and molecules, and the second is the liquid drop…
A simple and computationally efficient scheme to calculate approximate imaginary-frequency dependent polarizability, hence asymptotic van der Waals coefficient, within density functional theory is proposed. The dynamical dipolar…
By extrapolating the energies of non-relativistic atoms and their ions with up to 3000 electrons within Kohn-Sham density functional theory, we find that the ionization potential remains finite and increases across a row, even as…
Bounds are studied for the maximum number, $N_c$, of electrons that can be bound to $K$ atoms of the total nuclear charge $Z$. It is proved that $N_c < \min\{2Z+1, 1.22Z + 3Z^{1/3}\}$ in Schr\"odinger theory. This improves Lieb's bound $N_c…