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

We address the efficient computation of power-law-based interaction potentials of homogeneous $d$-dimensional bodies with an infinite $n$-dimensional array of copies, including their higher-order derivatives. This problem forms a serious…

We discuss the interrelations between various basis set extrapolation formulas and show that for the nZaPa and aug-cc-pVnZ basis set formulas, for n=4--6 their behavior closely resembles the Petersson (L+a)^{-3} formula with a shift a…

Computation of heats of reaction of large molecules is now feasible using domain-based PNO-CCSD(T) theory. However, to obtain agreement within 1~kcal/mol of experiment, it is necessary to eliminate basis set incompleteness error, which…

The description of weakly bound electronic states is especially difficult with atomic orbital basis sets. The diffuse atomic basis functions that are necessary to describe the extended electronic state generate significant linear…

Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…

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…

Extrapolation is a generic problem in physics and mathematics: how to use asymptotic data in one parametric regime to learn about the behavior of a function in another parametric regime. For example: extending weak coupling expansions to…

Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…

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…

An alternative multipole expansion of the correlation term is derived. Modified spherical Bessel type functions which simplify as a summation of multiple orders of basic trigonometric functions are generated from this new method. We use…

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…

We express the Riemann zeta function $\zeta\left(s\right)$ of argument $s=\sigma+i\tau$ with imaginary part $\tau$ in terms of three absolutely convergent series. The resulting simple algorithm allows to compute, to arbitrary precision,…

The combination of a recently proposed linear interpolation method (LIM) [Senjean et al., Phys. Rev. A 92, 012518 (2015)], which enables the calculation of weight-independent excitation energies in range-separated ensemble…

Using the resonance method, we obtain refined estimates for joint extreme values of the Riemann zeta function at harmonic points, improving upon Levinson's 1972 results and providing new insight into the behavior of the Riemann zeta…

In this manuscript, we consider the Riemann zeta function $\zeta$, defined through the Abel summation formula. We present a simple analytical method based on a complex differential equation. The aim is to propose a new analytical approach,…

The calculation of the minimum of the effective potential using the zeta function method is extremely advantagous, because the zeta function is regular at $s=0$ and we gain immediately a finite result for the effective potential without the…

We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…

We describe an all-electron implementation of the Bethe-Salpeter equation (BSE) for the calculation of optical absorption spectra in the full-potential linearized augmented-plane-wave (FLAPW) method. So far, FLAPW implementations have…

We revisit a representation for the Riemann zeta function $\zeta(s)$ expressed in terms of normalised incomplete gamma functions given by the author and S. Cang in Methods Appl. Anal. {\bf 4} (1997) 449--470. Use of the uniform asymptotics…

By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…