Related papers: Approximate density matrix functionals applied to …
The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively-charged…
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…
This work presents a new class of hybrid density functional theory (DFT) approximations, incorporating nonlocal exact exchange in predefined states such as core atomic orbitals (AOs). These projected hybrid density functionals are a…
We derive and analyze a hierarchy of approximations to the strongly correlated limit of the Hohenberg-Kohn functional. These "density representability approximations" are obtained by first noting that in the strongly correlated limit,…
We prove rigorously that the exact N-electron Hohenberg-Kohn density functional converges in the strongly interacting limit to the strictly correlated electrons (SCE) functional, and that the absolute value squared of the associated…
We study the uniform electron gas with a gap model in the context of density functional theory. Based on this analysis, we construct two local gap models that realize generalized gradient approximation (GGA) correlation functionals…
Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a…
The extension of the density functional theory (DFT) to include pairing correlations without formal violation of the particle-number conservation condition is described. This version of the theory can be considered as a foundation of the…
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…
A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…
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 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…
A new class of analytic wave functions is derived for two dimensional N-electron (2 <= N < infinity) systems in high magnetic fields. These functions are constructed through breaking (at the Hartree-Fock level) and subsequent restoration…
Quantum mechanical calculations of core electron binding energies (CEBEs) leading to 2p hole states are relevant to interpreting L-edge x-ray photo-electron spectroscopy (XPS), as well as higher edges. Orbital-optimized density functional…
We present a modification to our recently published SAFT-based classical density functional theory for water. We have recently developed and tested a functional for the averaged radial distribution function at contact of the hard-sphere…
Properties of bosonic atoms in small systems with a periodic quasi one-dimensional circular toroidal lattice potential subjected to rotation are examined by performing exact diagonalization in a truncated many body space. The expansion of…
The solvation of hydrophobic solutes in water is special because liquid and gas are almost at coexistence. In the common hypernetted chain approximation to integral equations, or equivalently in the homogenous reference fluid of molecular…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
We have implemented the paraxial approximation followed by the time-dependent Hartree-Fock method with frozen core for the single impact ionization of atoms and two-atomic molecules. It reduces the original scattering problem to the…
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…