相关论文: Complete basis set extrapolation of electronic cor…

Correlation effects of an electron gas in an external potential are derived using an Effective Action functional method. Corrections beyond the random phase approximation (RPA) are naturally incorporated by this method. The Effective Action…

The recursive Neville algorithm allows one to calculate interpolating functions recursively. Upon a judicious choice of the abscissas used for the interpolation (and extrapolation), this algorithm leads to a method for convergence…

Recent work has demonstrated that the infrared effects of harmonic oscillator basis truncations are well approximated by imposing a partial-wave Dirichlet boundary condition at a properly identified radius L. This led to formulas for…

An extrapolation method in shell model calculations with deformed basis is presented, which uses a scaling property of energy and energy variance for a series of systematically approximated wave functions to the true one. Such approximated…

We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…

By combining extrapolated selected configuration interaction (sCI) energies obtained with the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm with the recently proposed short-range…

We explore the robustness of the correlation matrix Hamiltonian reconstruction technique with respect to the choice of operator basis, studying the effects of bases that are undercomplete and over-complete -- too few or too many operators…

We study the behaviour of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method…

The correlation energy of the homogeneous electron gas is evaluated by solving the Bethe-Salpeter equation (BSE) beyond the Tamm-Dancoff approximation for the electronic polarisation propagator. The BSE is expected to improve upon the…

The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…

We present an implementation of the GW approximation for the electronic self-energy within the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an all-electron mixed product basis for the representation of…

We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…

In this paper, some new results are reported for the study of Riemann zeta function $\zeta(s)$ in the critical strip $0<Re(s)<1$, such as $\zeta(s)$ expressed in a generalized Euler product only involving prime numbers. Particularly, some…

This paper presents a new approach towards the Riemann Hypothesis. On iterative expansion of integration term in functional equation of the Riemann zeta function we get sum of two series functions. At the `non-trivial' zeros of zeta…

A non-empirical exchange functional based on an interpolation between two limits of electron density: slowly varying limit and asymptotic limit, is proposed. In the slowly varying limit, we follow the study by Kleinman in 1984 which…

The extrapolation technique of Savin [J. Chem. Phys. 140, 18A509 (2014)], which was initially applied to range-separated ground-state-density-functional Hamiltonians, is adapted in this work to ghost-interaction-corrected (GIC)…

Classical approximation and learning methods are typically optimized for interpolation over a sampled domain {\Omega}, with no guarantees on their behavior in an extrapolation region {\Xi}, where small in-domain errors may amplify. We…

Explicit analytic expressions are derived for the effective-range function for the case when the interaction is represented by a sum of the short-range square-well and long-range Coulomb potentials. These expressions are then transformed…

The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…

A method is suggested allowing for the improvement of accuracy of self-similar factor and root approximants, constructed from asymptotic series. The method is based on performing a power transform of the given asymptotic series, with the…