Related papers: New biorthogonal potential--density basis function…

We show that the Herglotz functions that arise as Weyl-Titchmarsh $m$ functions of one-dimensional Schr\"odinger operators are dense in the space of all Herglotz functions with respect to uniform convergence on compact subsets of the upper…

We study the interactions between two negatively charged macroscopic surfaces confining positive counterions. A density-functional approach is introduced which, besides the usual mean-field interactions, takes into account the correlations…

We take an additional step towards the optimization of the novel finite-range pseudopotential at constrained Hartree-Fock-Bogolyubov level and implement an optimization procedure within an axial code using harmonic oscillator basis. We…

The derivation of the state of the art tensorial versions of Fundamental Measure Theory (a form of classical Density Functional Theory for hard spheres) are re-examined in the light of the recently introduced concept of global stability of…

We describe the most recent energy density functional derived within the quark meson coupling model. Although fit to the binding energies and charge radii of just seventy magic nuclei, the accuracy with which it reproduces nuclear…

A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg, et al., Phys. Rev. Lett. 91, 126402…

We prove a novel inversion theorem for functionals given as power series in infinite-dimensional spaces and apply it to the inversion of the density-activity relation for inhomogeneous systems. This provides a rigorous framework to prove…

We present a comprehensive full-sky 3-dimensional analysis of the weak-lensing fields and their corresponding power spectra. Using the formalism of spin-weight spherical harmonics and spherical Bessel functions, we relate the two-point…

An overview of several recent developments in density functional theory for classical inhomogeneous liquids is given. We show how Levy's constrained search method can be used to derive the variational principle that underlies density…

We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…

We establish a new characterization of the homogeneous Besov spaces $\dot{\mathcal B}^{s}_{p,q}(Z)$ with smoothness $s \in (0,1)$ in the setting of doubling metric measure spaces $(Z,d,\mu)$. The characterization is given in terms of a…

Finite temperature density functional theory requires representations for the internal energy, entropy, and free energy as functionals of the local density field. A central formal difficulty for an orbital-free representation is…

We study the estimation of quadratic Sobolev-type integral functionals of an unknown density on the unit sphere. The functional is defined through fractional powers of the Laplace--Beltrami operator and provides a global measure of…

When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In…

A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…

Isotropic functions of positions $\hat{\bf r}_1, \hat{\bf r}_2,\ldots, \hat{\bf r}_N$, i.e. functions invariant under simultaneous rotations of all the coordinates, are conveniently formed using spherical harmonics and Clebsch-Gordan…

The exact numerical simulation of plasma turbulence is one of the assets and challenges in fusion research. For grid-based solvers, sufficiently fine resolutions are often unattainable due to the curse of dimensionality. The sparse grid…

We report the bulk and surface properties of lithium computed within a full potential LCGTO formalism using both density functional theory and the Hartree-Fock approximation. We examine the convergence of computed properties with respect to…

We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…

Recently, Theophilou (J. Chem.Phys {\bf 149} 074104 (2018)) showed that a set of spherically symmetric densities determines uniquely the external potential in molecules and solids. Here, spherically symmetric Kohn-Sham-like equations are…