相关论文: Efficient Computation of the Long-Range Exact Exch…

Quadrature by Expansion (QBX) is a quadrature method for approximating the value of the singular integrals encountered in the evaluation of layer potentials. It exploits the smoothness of the layer potential by forming locally-valid…

The optimized effective potential (OEP) method allows for calculation of the local, effective single particle potential of density functional theory for explicitly orbital-dependent approximations to the exchange-correlation energy…

Kohn-Sham density functional theory (DFT) is the workhorse of quantum chemistry, offering an attractive balance between accuracy and computational cost. Although exact in principle, DFT in practice relies on an approximation to the unknown…

The study of Coulomb excitation of 11Be to the first excited state in intermediate energy collisions with heavy targets is presented. The existing experimental data are reanalised by including the probability of projectile survival into the…

Guiding by the relativistic local density approximation, we explore a phenomenological formula for the coupling strength of Coulomb field to take into account the Coulomb exchange term effectively in the relativistic Hartree approximation.…

We present the first potential function for pairing heaps with linear range. This implies that the runtime of a short sequence of operations is faster than previously known. It is also simpler than the only other potential function known to…

The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials (OEP) using different energy functionals or the electron density from second-order…

We present improved Coulomb correction formulae for Bose-Einstein correlations including also exchange term and use them to calculate appropriate correction factors for several source functions. It is found that Coulomb correction to the…

In the present work, we revisit the problem of the inhomogeneous electron gas under the influence of a weak external potential, which allows us to calculate the gradient corrections to the density functional within linear response, an…

A double hybrid approximation using the Coulomb-attenuating method (CAM-DH) is derived within range-separated density-functional perturbation theory, in the spirit of a recent work by Cornaton {\it et al.} [Phys. Rev. A 88, 022516 (2013)].…

Linear scaling quantum chemical methods for Density Functional Theory are extended to the condensed phase at the $\Gamma$-point. For the two-electron Coulomb matrix, this is achieved with a tree-code algorithm for fast Coulomb summation [J.…

We have calculated the frequency-dependent exact exchange (EXX) kernel of time-dependent (TD) density functional theory employing our recently proposed computational method based on cubic splines. With this kernel we have calculated the…

The 1/r Coulomb potential is calculated for a two dimensional system with periodic boundary conditions. Using polynomial splines in real space and a summation in reciprocal space we obtain numerically optimized potentials which allow us…

The role of the effective momentum approximation to disentangle Coulomb distortion effects in quasielastic $(e,e')$ reactions is investigated. The separation of the cross section in longitudinal and transverse components is discussed…

Quantum error correction (QEC) is an essential concept for any quantum information processing device. Typically, QEC is designed with minimal assumptions about the noise process; this generic assumption exacts a high cost in efficiency and…

A new estimator for three-center two-particle Coulomb integrals is presented. Our estimator is exact for some classes of integrals and is much more efficient than the standard Schwartz counterpart due to the proper account of distance…

The Bethe-Salpeter equation (BSE) can provide an accurate description of low-energy optical spectra of insulating crystals - even when excitonic effects are important. However, due to high computational costs it is only possible to include…

Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…

The analysis of complex nonlinear systems is often carried out using simpler piecewise linear representations of them. A principled and practical technique is proposed to linearize and evaluate arbitrary continuous nonlinear functions using…

The Taylor expansion of thermodynamic observables at a finite baryon chemical potential $\mu_B$ is an oft-used method to circumvent the well-known sign problem of Lattice QCD. Owing to the associated difficulty and limitations of precision…