Related papers: Broken Symmetry in Density-Functional Theory: Anal…
We report on spontaneous rotational symmetry breaking in a minimal model of complex macromolecules with branches and cycles. The transition takes place as the strength of the self-repulsion is increased. At the transition point, the density…
The Energy Density Functional theory is one of the most used methods developed in nuclear structure. It is based on the assumption that the energy of the ground state is a functional only of the density profile. The method is extremely…
We investigate the properties of many-electron systems in two-dimensional polygonal (triangle, square, pentagon, hexagon) potential wells by using the density functional theory. The development of the ground state electronic structure as a…
Range-separated density-functional theory is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into…
We discuss the well-known phenomenon of spontaneous symmetry breaking for a linear sigma model for scalar and pseudoscalar mesons based on the meson composite structure and the normalization of the quantum states. To test our formulation…
We propose an experiment to measure the slow log(N) convergence to mean-field theory (MFT) around a dynamical instability. Using a density matrix formalism, we derive equations of motion which go beyond MFT and provide accurate predictions…
Recent photoabsorption measurements have revealed a rich fine structure in the collective charge-density excitation spectrum of few-electron quantum dots in the presence of magnetic fields. We have performed systematic computational studies…
The restoration of particle number within Energy Density Functional theory is analyzed. It is shown that the standard method based on configuration mixing leads to a functional of both the projected and non-projected densities. As an…
Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…
The diffraction patterns of crystalline materials with strongly-correlated disorder are characterised by the presence of structured diffuse scattering. Conventional analysis approaches generally seek to interpret this scattering either…
A quantitative measure of symmetry breaking is introduced that allows the quantification of which symmetries are most strongly broken due to the introduction of some kind of defect in a perfect structure. The method uses a statistical…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
We present a detailed analysis of the symmetry properties of a four-quark wave function and its solution by means of a variational approach for simple Hamiltonians. We discuss several examples in the light and heavy-light meson sector.
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
We propose an alternative formulation of Many-Body Perturbation Theory that uses the density-functional concept. Instead of the usual four-point integral equation for the polarizability, we obtain a two-point one, that leads to excellent…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
Using a central limit theorem for arrays of interacting quantum systems, we give analytical expressions for the density of states and the partition function at finite temperature of such a system, which are valid in the limit of infinite…