Related papers: Broken Symmetry in Density-Functional Theory: Anal…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
In the framework of the Density Functional Theory for superconductors, we study the restoration of the particle number symmetry by means of the projection technique. Conceptual problems are outlined and numerical difficulties are discussed.…
Important gaps remain in our understanding of the thermodynamics and statistical physics of self-gravitating systems. Using mean field theory, here we investigate the equilibrium properties of several spherically symmetric model systems…
The present contribution does not aim at replacing the huge and often excellent literature on DFT for atomic nuclei, but tries to provide an updated introduction to this topic. The goal would be, ideally, to help a fresh M.Sc. or Ph.D.…
Density functional theory (DFT) has transformed our ability to investigate and understand electronic ground states. In its original formulation, however, DFT is not suited to addressing (e.g.) degenerate ground states, mixed states with…
We report a universal density-based basis-set incompleteness correction that can be applied to any wave function method. The present correction, which appropriately vanishes in the complete basis set (CBS) limit, relies on short-range…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
We introduce a novel reformulation of the mean-field system for pulse-coupled oscillators. It is based on writing a closed equation for the inverse distribution function associated to the probability density of oscillators with a given…
In this article we discuss density of products of biharmonic functions vanishing on an arbitrarily small part of the boundary. We prove that one can use three or more such biharmonic functions to construct a dense subset of smooth symmetric…
An alternative approach to symmetry restoration within Energy Density Functional, the Symmetry-Conserving EDF is discussed. In this approach, the energy is directly written in terms of the degrees of freedom encoded in the one-, two-...…
The electronic and vibrational properties and electron-phonon couplings of one-dimensional materials will be key to many prospective applications in nanotechnology. Dimensionality strongly affects these properties and has to be correctly…
An effective theory is suggested for the particle-anti particle and the particle-particle modes of strongly disordered electron systems. The effective theory is studied in the framework of the saddle point expansion and found to support a…
Density matrix embedding theory (DMET) [Phys. Rev. Lett., 109, 186404 (2012)], introduced a new approach to quantum cluster embedding methods, whereby the mapping of strongly correlated bulk problems to an impurity with finite set of bath…
The mean-field theory for lossy nonlinear composites, described by complex and field-dependent dielectric functions, is presented. By using the spectral representation of linear composites with identical microstructure, we develop…
Using density functional theory, we investigate fluctuations of the ground state energy of spin-polarized, disordered quantum dots in the metallic regime. To compare to experiment, we evaluate the distribution of addition energies and find…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
In some d-electron oxides the measured effective mass m(exptl) has long been known to be significantly larger than the model effective mass m(model) deduced from mean-field band theory, i.e., m(exptl) = beta * m(model), where beta > 1 is…
A geometric interpretation of the spontaneous symmetry breaking effect, which plays a key role in the Standard Model, is developed. The advocated approach is related to the effective use of the momentum 4-spaces of the constant curvature,…
To extend the applicability of density functional theory for superconductors (SCDFT) to systems with significant particle-hole asymmetry, we construct a new exchange-correlation kernel entering the gap equation. We show that the kernel is…
Nuclear mean-field models are briefly reviewed to illustrate its foundation and necessity of state dependence in effective interactions. This state dependence is successfully taken into account by the density dependence, leading to the…