Related papers: Nonlocal potentials in independent-electron models
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.…
Developing a reliable kinetic energy density functional within orbital-free density functional theory remains a long-standing challenge, particularly for atomic and molecular systems. A major difficulty lies in the absence of a systematic…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
We test local and semi-local density functionals for the electronic exchange for a variety of systems including atoms, molecules, and atomic chains. In particular, we focus on a recent universal extension of the Becke-Johnson exchange…
The nonlocal electrodynamics of uniformly rotating systems is presented and its predictions are discussed. In this case, due to paucity of experimental data, the nonlocal theory cannot be directly confronted with observation at present. The…
Our paper [Phys. Rev. A 93, 052512 (2016)], proposing a novel form of single determinant wave function that admits non-idempotent 1-electron density matrices, has recently received a Comment [Phys. Rev. A ??, 0????? (2017)] suggesting a…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
We investigate the particle and kinetic-energy densities for $N$ non-interacting fermions confined in a local potential. Using Gutzwiller's semi-classical Green function, we describe the oscillating parts of the densities in terms of closed…
From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
Local pseudopotential (LPP) is an important component of the orbital free density functional theory (OF-DFT), which is a promising large scale simulation method that can still maintain information of electron state in materials. Up to date,…
It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…
The locality hypothesis in density-functional theory (DFT) states that the functional derivative of the Hohenberg-Kohn universal functional can be expressed as a local multiplicative potential function, and this is the basis of DFT and of…
We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…
Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
Since Spin Density Functional Theory was first proposed, but also recently, examples were constructed to show that a spin-potential may share its ground state with other spin-potentials. In fact, for collinear magnetic fields and systems…
We introduce a functional of the local spectral electron density which can be used to to compute the total energy and the local spectral function of strongly-correlated materials. We illustrate the applicability of the method by using as an…