Related papers: Adiabatic connection interaction strength interpol…
The Adiabatic Connection Integrand Interpolation (ACII) method represents a general path for calculating correlation energies in electronic systems within the Den sity Functional Theory. ACII functionals include both exact-exchange and the…
We have tested the original interaction-strength-interpolation (ISI) exchange-correlation functional for main group chemistry. The ISI functional is based on an interpolation between the weak and strong coupling limits and includes…
We introduce a size-consistent and orbital-invariant formalism for constructing correlation functionals based on the adiabatic connection for density functional theory (DFT). By constructing correlation energy matrices for the weak and…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
We have studied the correlation potentials produced by various adiabatic connection models (ACM) for several atoms and molecules. The results have been compared to accurate reference potentials (coupled cluster and quantum Monte Carlo…
The adiabatic connection curve of density functional theory (DFT) is accurately calculated beyond the physical interaction strength for Hooke's atom, two interacting electrons in a harmonic well potential. Extrapolation of the accurate…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
We resolve the long-standing controversy over the surface energy of simple metals: Density functional methods that require uniform-electron-gas input agree with each other at many levels of sophistication, but not with high-level correlated…
Given the omnipresence of non-covalent interactions (NCIs), their accurate simulations are of crucial importance across various scientific disciplines. Here we construct accurate models for the description of NCIs by an interpolation along…
Approximate exchange-correlation functionals built by modeling in a non-linear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameters-free and satisfying different…
We investigate the construction of approximated exchange-correlation functionals by interpolating locally along the adiabatic connection between the weak- and the strong-coupling regimes, focussing on the effect of using approximate…
Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased towards the weakly correlated regime. These…
The adiabatic connection of density functional theory (DFT) for electronic systems is generalized here to negative values of the coupling strength $\alpha$ (with {\em attractive} electrons). In the extreme limit $\alpha\to-\infty$ a simple…
The ionization of a one-dimensional model Helium atom in short laser pulses using time-dependent density functional theory is investigated. We calculate ionization probabilities as a function of laser intensity by approximating the…
The adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The…
The correlation energy in density functional theory can be expressed exactly in terms of the change in the probability of finding two electrons at a given distance $r_{12}$ (intracule density) when the electron-electron interaction is…
We discuss energy densities in the strong-interaction limit of density functional theory, deriving an exact expression within the definition (gauge) of the electrostatic potential of the exchange-correlation hole. Exact results for small…
We report an analytical representation of the correlation energy ec(rs, zeta) for a uniform electron gas (UEG), where rs is the Seitz radius or density parameter and zeta is the relative spin polarization. The new functional, called W20, is…
A generalized adiabatic connection for ensembles (GACE) is presented. In contrast to the traditional adiabatic connection formulation, both ensemble weights and interaction strength can vary along a GACE path while the ensemble density is…
Density functional theory at finite temperatures often relies on the zero-temperature approximation, which uses a ground-state exchange-correlation functional with thermalized densities. This approach, however, neglects the explicit…