相关论文: Coordinates, modes and maps for the density functi…

The formalism of Kohn and Sham uses a specific (model) hamiltonian which highly simplifies the many-electron problem to that of noninteracting fermions. The theorem of Hohenberg and Kohn tells us that, for a given ground state density, this…

We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…

For the kinetic energy of 1d model finite systems the leading corrections to local approximations as a functional of the potential are derived using semiclassical methods. The corrections are simple, non-local functionals of the potential.…

The evolution of inhomogeneities in a spherical collapse model is studied by expanding the Einstein equation in powers of inverse radial parameter. In the linear regime, the density contrast is obtained for flat, closed and open universes.…

Orthogonal polynomials with respect to a weight function defined on a wedge in the plane are studied. A basis of orthogonal polynomials is explicitly constructed for two large class of weight functions and the convergence of Fourier…

We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…

The effective action for the charge density and the photon field is proposed as a generalization of the density functional. A simple definition is given for the density functional, as the functional Legendre transform of the generator…

Spectral densities encode the relevant information characterising the system-environment interaction in an open-quantum system problem. Such information is key to determining the system's dynamics. In this work, we leverage the potential of…

This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…

The inverse problem of Kohn-Sham density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange-correlation potentials. The forward and inverse problems of DFT rely on the same equations but the…

We present a generalization of the Li, Nunes and Vanderbilt density-matrix method to the case of a non-orthogonal set of basis functions. A representation of the real-space density matrix is chosen in such a way that only the overlap…

The use of quantiles to obtain insights about multivariate data is addressed. It is argued that incisive insights can be obtained by considering directional quantiles, the quantiles of projections. Directional quantile envelopes are…

Response calculations in density functional theory aim at computing the change in ground-state density induced by an external perturbation. At finite temperature these are usually performed by computing variations of orbitals, which involve…

Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When…

We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…

We consider orthogonal polynomials on the surface of a double cone or a hyperboloid of revolution, either finite or infinite in axis direction, and on the solid domain bounded by such a surface and, when the surface is finite, by…

We derive the nonlinear equations satisfied by the coefficients of linear combinations that maximize their skewness when their variance is constrained to take a specific value. In order to numerically solve these nonlinear equations we…

We introduce one- and two-dimensional `exponential shapelets': orthonormal basis functions that efficiently model isolated features in data. They are built from eigenfunctions of the quantum mechanical hydrogen atom, and inherit mathematics…

A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by…

By introducing Hilbert space and operators, we show how probabilities, approximations and entropy encoding from signal and image processing allow precise formulas and quantitative estimates. Our main results yield orthogonal bases which…