Related papers: The Local Density Approximation in Density Functio…
The Local Molecular Field Theory (LMF) developed by Weeks and co-workers has proved successful for treating the structure and thermodynamics of a variety of non-uniform liquids. By reformulating LMF in terms of one-body direct correlation…
The validity of dilute gas approximation is explored by making use of the large-sized instanton in quantum mechanical model. It is shown that the Euclidean probability amplitude derived through a dilute gas approximation not only cannot…
It has long been postulated that within density-functional theory (DFT) the total energy of a finite electronic system is convex with respect to electron count, so that 2 E_v[N_0] <= E_v[N_0 - 1] + E_v[N_0 + 1]. Using the…
We prove that the Levy-Lieb density functional Gamma-converges to the Thomas-Fermi functional in the semiclassical mean-field limit. In particular, this aides an easy alternative proof of the validity of the atomic Thomas-Fermi theory which…
A Density Matrix Functional theory is constructed semi-empirically for the two-level Lipkin model. This theory, based on natural orbitals and occupation numbers, is shown to provide a good description for the ground state energy of the…
Our recent theory (Ref. 1) enables us to choose arbitrary quantities as the basic variables of the density functional theory. In this paper we apply it to several cases. In the case where the occupation matrix of localized orbitals is…
We investigate the local density of states and Friedel oscillation in graphene around a well localized impurity in Born approximation. In our analytical calculations Green's function technique has been used taking into account both the…
Most commonly used \emph{adaptive} algorithms for univariate real-valued function approximation and global minimization lack theoretical guarantees. Our new locally adaptive algorithms are guaranteed to provide answers that satisfy a…
A recently proposed linear-scaling scheme for density-functional pseudopotential calculations is described in detail. The method is based on a formulation of density functional theory in which the ground state energy is determined by…
Density functional theory together with the Kohn-Sham scheme represent an efficient framework to recover the ground state density and energy of a many-body quantum system from an auxiliary ``non-interacting'' system (one-body with a local…
We present an extensive numerical study of ground-state properties of confined repulsively interacting fermions on one-dimensional optical lattices. Detailed predictions for the atom-density profiles are obtained from parallel Kohn-Sham…
In this paper, we extend several approximation theorems, originally formulated in the context of the standard $L^p$ norm, to the more general framework of variable exponent spaces. Our study is motivated by applications in neural networks,…
We study the approximation of arbitrary distributions $P$ on $d$-dimensional space by distributions with log-concave density. Approximation means minimizing a Kullback--Leibler-type functional. We show that such an approximation exists if…
Potential functional approximations are an intriguing alternative to density functional approximations. The potential functional that is dual to the Lieb density functional is defined and properties given. The relationship between…
This chapter introduces thermal density functional theory, starting from the ground-state theory and assuming a background in quantum mechanics and statistical mechanics. We review the foundations of density functional theory (DFT) by…
In this paper, we study numerical approximations of the ground states in finite temperature density functional theory. We formulate the problem with respect to the density matrices and justify the convergence of the finite dimensional…
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that,…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
We present a novel algorithm to compute the density of states, which is proven to converge to the correct result. The algorithm is very general and can be applied to a wide range of models, in the frameworks of Statistical Mechanics and…