Related papers: Improved tensor-product expansions for the two-par…
We develop the first order gradient correction to the exchange-correlation free energy of the homogeneous electron gas for use in finite temperature density functional calculations. Based on this we propose and implement a simple…
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…
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…
The very-low temperature thermal effective mass m* of paramagnetic and ferromagnetic electrons in a uniform electron fluid in two dimensions is studied. Analytical and numerical evaluations are used to meaningfully define an m*, even in the…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
We use density-matrix renormalization group, applied to a one-dimensional model of continuum Hamiltonians, to accurately solve chains of hydrogen atoms of various separations and numbers of atoms. We train and test a machine-learned…
We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…
Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced density-matrix functional theory to become a widely used method in electronic structure calculations. Here we examine…
Two-temperature, two-mass quasi-equilibrium plasmas may occur in electron-ion plasmas,nuclear-matter, as well as in electron-hole condensed-matter systems. Dense two-temperature hydrogen plasmas straddle the difficult partially - degenerate…
A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and reaction barriers. Recently, we combined…
A recently proposed local second contact value theorem [Henderson D., Boda D., J. Electroanal. Chem., 2005, 582, 16] for the charge profile of an electric double layer is used in conjunction with the existing Monte Carlo data from the…
We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…
We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…
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…
The Ragot-Cortona model of local correlation energy (J. Chem. Phys. 121, 7671 (2004)) revisits the initial approach of Colle and Salvetti [Theo. Chim. Acta 37, 329 (1975)] in order to reinstate the kinetic contribution Tc to the total…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
We derive an exact result for the averaged Feynman propagator and the corresponding density of states of an electron in two dimensions in a perpendicular homogeneous magnetic field and a Gaussian random potential with long-range spatial…
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…
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…
The one-body density matrix is derived within the Extended Thomas-Fermi approximation. This has been done starting from the Wigner-Kirkwood distribution function for a non-local single-particle potential. The links between this new approach…