Related papers: A Nonlocal Functional Promoting Low-Discrepancy Po…
We establish improved versions of the Hardy and Caffarelli-Kohn-Nirenberg inequalities by replacing the standard Dirichlet energy with some nonlocal nonconvex functionals which have been involved in estimates for the topological degree of…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
We put forward new approach for the development of a non-local density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate xc-energy and an…
The self-energy functional theory (SFT) is generalized to describe the real-time dynamics of correlated lattice-fermion models far from thermal equilibrium. This is achieved by means of a reformulation of the original equilibrium theory in…
We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…
For a compact set A in Euclidean space we consider the asymptotic behavior of optimal (and near optimal) N-point configurations that minimize the Riesz s-energy (corresponding to the potential 1/t^s) over all N-point subsets of A, where…
An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…
The aim of this paper is to discuss the main result in the paper by D.Y. Gao and X. Lu [On the extrema of a nonconvex functional with double-well potential in 1D, Z. Angew. Math. Phys. (2016) 67:62]. More precisely we provide a detailed…
The paper is a continuation of research in the direction of energy function (a smooth Lyapunov function whose set of critical points coincides with the chain recurrent set of a system) construction for discrete dynamical systems. The…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
We enumerate and classify all stationary logarithmic configurations of d+2 points on the unit (d-1)-sphere in d-dimensions. In particular, we show that the logarithmic energy attains its relative minima at configurations that consist of two…
It is a well-known conjecture in the theory of irregularities of distribution that the L1 norm of the discrepancy function of an N-point set satisfies the same asymptotic lower bounds as its L^2 norm. In dimension d=2 this fact has been…
The analysis of nonlocal discrete equations driven by fractional powers of the discrete Laplacian on a mesh of size $h>0$ \[ (-\Delta_h)^su=f, \] for $u,f:\mathbb{Z}_h\to\mathbb{R}$, $0<s<1$, is performed. The pointwise nonlocal formula for…
We present a first-principles methodology, within the context of linear-response theory, that greatly facilitates the perturbative study of physical properties of metallic crystals. Our approach builds on ensemble density-functional theory…
We present in a unified setting the foundations for a theory of non-bilinear Dirichlet functionals on Hilbert spaces. We prove known and new equivalences between non-linear semigroups, non-linear resolvents, non-linear generators, and their…
We derive an energy density functional for non-relativistic spin one-half fermions in the limit of a divergent two-body scattering length. Using an epsilon expansion around d=4-epsilon spatial dimensions we compute the coefficient of the…
In their recent communication [Phys. Rev. Lett., 117, 073001 (2016)] Tao and Mo presented a semi-local density functional derived from the density matrix expansion of the exchange hole localised by a general coordinate transformation. We…
We prove two compactness results for function spaces with finite Dirichlet energy of half-space nonlocal gradients. In each of these results, we provide sufficient conditions on a sequence of kernel functions that guarantee the asymptotic…
In this paper, we show a series of abstract results on fixed point regularity with respect to a parameter. They are based on a Taylor development taking into account a loss of regularity phenomenon, typically occurring for composition…
We study $H^1$ versus $C^1$ local minimizers for functionals defined on spaces of symmetric functions, namely functions that are invariant by the action of some subgroups of $\mathcal{O}(N)$. These functionals, in many cases, are associated…