Related papers: Complete basis set extrapolation of electronic cor…
The paper describes a method for calculating values of Riemann's Zeta function within the critical strip 0< {\sigma} <1 and on its boundary. The approach is based on the "Alternating Zeta function" {\eta}(s). The actual Riemann Zeta…
We first construct a dynamical systems model which in its steady-state serves as an analytic continuation of the completed Riemann zeta function over the entire critical strip. The resulting mathematical construct involves a linear…
The usual strategy for deducing the $\pi\mbox{--}\pi^\ast$ electronic energy (or optical bandgap) in a molecule with an "infinite" number of conjugated double bonds consists in fitting a function with some adjustable parameters to the…
We develop an operator-theoretic framework for the Convergent Born Series (CBS) method applied to the Lippmann--Schwinger equation for high-frequency Helmholtz problems. In contrast to the Fourier-based analysis of Osnabrugge et al., our…
This paper continues a series of investigations on converging representations for the Riemann Zeta function. We generalize some identities which involve Riemann's zeta function, and moreover we give new series and integrals for the zeta…
We present a novel approach for the reconstruction of spectra from Euclidean correlator data that makes close contact to modern Bayesian concepts. It is based upon an axiomatically justified dimensionless prior distribution, which in the…
A method is described for the extrapolation of perturbative expansions in powers of asymptotically small coupling parameters or other variables onto the region of finite variables and even to the variables tending to infinity. The method…
The application of error-free transformation (EFT) is recently being developed to solve ill-conditioned problems. It can reduce the number of arithmetic operations required, compared with multiple precision arithmetic, and also be applied…
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
We obtain SMEFT bounds using an approach that utilises the complete multi-dimensional differential information of a process. This approach is based on the fact that at a given EFT order, the full angular distribution in the most important…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
We consider interpolation of univariate functions on arbitrary sets of nodes by Gaussian radial basis functions or by exponential functions. We derive closed-form expressions for the interpolation error based on the…
We present a method for calculating the dynamics of a bosonic mixture, the multi-component correlated basis function (CBF) method. For single components, CBF results for the excitation energies agree quite well with experimental results,…
A method of data assimilation (DA) is employed to estimate electrophysiological parameters of neurons simultaneously with their synaptic connectivity in a small model biological network. The DA procedure is cast as an optimization, with a…
An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing selected Oxygen, Carbon and Nitrogen K-edge (vertical) core…
The correlation energy per electron in the high-density uniform electron gas can be written as $\Ec(r_s,\zeta) = \lam_0(\zeta) \ln r_s + \eps_0(\zeta) + \lam_1(\zeta) \,r_s \ln r_s + O(r_s)$, where $r_s$ is the Seitz radius and $\zeta$ is…
We present a similarity transformation theory based on a polynomial form of a particle-hole pair excitation operator. In the weakly correlated limit, this polynomial becomes an exponential, leading to coupled cluster doubles. In the…
A new scheme for the numerical evaluation of the one-loop self-energy correction to all orders in Z \alpha is presented. The scheme proposed inherits the attractive features of the standard potential-expansion method but yields a…
Coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] has been extensively employed as the reference method in benchmarking different quantum chemistry methods. In this work, we test the accuracy of CCSD(T)…