相关论文: Density-potential inversion from Moreau-Yosida reg…
The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem…
Many-body densities and correlation functions are of paramount importance for understanding quantum many-body physics. Here, we present a method to compute them; our approach is general and based on the action of bosonic or fermionic…
A long-standing puzzle in density-functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step towards its solution, it is proved here, through a rigurouos…
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…
We tackle highly nonconvex, nonsmooth composite optimization problems whose objectives comprise a Moreau-Yosida regularized term. Classical nonconvex proximal splitting algorithms, such as nonconvex ADMM, suffer from lack of convergence for…
The mean-field approximation based on effective interactions or density functionals plays a pivotal role in the description of finite quantum many-body systems that are too large to be treated by ab initio methods. Some examples are…
The screened ion potential in non-ideal dense quantum plasmas is investigated by invoking the Singwi-Tosi-Land-Sj\"olander approximation for the electronic local field correction at densities $r_s\lesssim 2$ and degeneracy parameters…
We present a general approach for the construction of the exact local-energy-density functionals for a uniform N-dimensional electronic system in a magnetic field. For arbitrary dimension, we obtain explicit expressions for the matter,…
We developed a density matrix renormalization-group technique to study quantum Hall fractions of fast rotating bosons. In this paper we present a discussion of the method together with the results which we obtain in three distinct cases of…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
In the constrained minimization method of Gidopoulos and Lathiotakis (J. Chem. Phys. 136, 224109), the Hartree exchange and correlation Kohn-Sham potential of a finite $N$-electron system is replaced by the electrostatic potential of an…
We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…
A general penalty method is presented for the construction of of Kohn-Sham system for given density through Levy's constrained-search. The method uses a functional $S[\rho]$ of one's choice. Different forms of $S[\rho]$ are employed to…
Informed by an abstraction of Kohn-Sham computation called a KS machine, a functional analytic perspective is developed on mathematical aspects of density functional theory. A natural semantics for the machine is bivariate, consisting of a…
A recently developed formalism in which Kohn-Sham calculations are combined with an ``average pair density functional theory'' is reviewed, and some new properties of the effective electron-electron interaction entering in this formalism…
We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as planewaves. Each basis function is localized…
The density functional theory originally developed by Hohenberg, Kohn and Sham provides a rigorous conceptual framework for dealing with inhomogeneous interacting Fermi systems. We extend this approach to deal with inhomogeneous interacting…
We study inverse problems for the Poisson equation with source term the divergence of an $\mathbf{R}^3$-valued measure, that is, the potential $\Phi$ satisfies $$ \Delta \Phi= \text{div} \boldsymbol{\mu}, $$ and $\boldsymbol{\mu}$ is to be…
We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps.…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…