Related papers: Combining linear interpolation with extrapolation …
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
The one-parametric Wang-Landau (WL) method is implemented together with an extrapolation scheme to yield approximations of the two-dimensional (exchange-energy, field-energy) density of states (DOS) of the 3D bimodal random-field Ising…
A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the…
The Empirical Interpolation Method (EIM) is a greedy procedure that constructs approximate representations of two-variable functions in separated form. In its classical presentation, the two variables play a non-symmetric role. In this…
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…
Ensemble density-functional theory (eDFT) suffers from the so-called "ghost interaction" error when approximate exchange-correlation functionals are used. In this work, we present a rigorous ghost interaction correction (GIC) scheme in the…
In this paper, we investigate the approximation properties of two types of multiscale finite element methods with oversampling as proposed in [Hou \& Wu, {\textit{J. Comput. Phys.}}, 1997] and [Efendiev, Hou \& Wu, \textit{SIAM J. Numer.…
The random phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange energy, represents the state-of-the-art exchange-correlation functional within density-functional theory (DFT). However, the standard…
We perform an extrapolative analysis of "fast-growth" free-energy-difference (DF) estimates of a computer-modeled, fully-solvated ethane<->methanol transformation. The results suggest that extrapolation can greatly reduce the systematic…
We present a method to extrapolate nuclear binding energies from known values for neighbouring nuclei. We select four specific mass relations constructed to eliminate smooth variation of the binding energy as function nucleon numbers. The…
It is shown that the non-relativistic ground state energy of helium-like and lithium-like ions with static nuclei can be interpolated in full physics range of nuclear charges $Z$ with accuracy of not less than 6 decimal digits (d.d.) or 7-8…
We report a local, weight-dependent correlation density-functional approximation that incorporates information about both ground and excited states in the context of density-functional theory for ensembles (eDFT). This density-functional…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
Using the time-dependent-local-density-approximation (TDLDA) within a self-consistent linear response theory, we calculate the elementary excitation energies and the associated inelastic light-scattering spectra of a strongly coupled…
Using Ewald's summation method we investigate collective electronic excitations (excitons) of ultracold atoms in parallel planar optical lattices including long range interactions. The exciton dispersion relation can then be suitably…
An infinite projected entangled-pair state (iPEPS) is a variational tensor network ansatz for 2D wave functions in the thermodynamic limit where the accuracy can be systematically controlled by the bond dimension $D$. We show that for the…
The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energues from time-dependent density functional theory is studied. Excitation energies of the He and Be atoms are…
We employ a simple and mostly accurate dimensional interpolation formula using dimensional limits $D=1$ and $D=\infty$ to obtain $D=3$ ground-state energy of metallic hydrogen. We also present results describing the phase transitions for…
Multirate behavior of ordinary differential equations (ODEs) and differential-algebraic equations (DAEs) is characterized by widely separated time constants in different components of the solution or different additive terms of the…
Recent progress in accelerator-based x-ray sources brings higher excitation of ensembles of M\"ossbauer nuclei closer to experimental feasibility. Yet, a theoretical modeling of the decay dynamics of the interacting nuclear ensemble after…