Related papers: Operator overlaps in harmonic oscillator bases wit…
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…
In this paper we use techniques in Fock spaces theory and compute how the Segal-Bargmann transform acts on special wave functions obtained by multiplying superoscillating sequences with normalized Hermite functions. It turns out that these…
A systematic study of 160 heavy and super-heavy nuclei is performed in the Hartree-Fock-Bogoliubov approach with the finite range and density dependent Gogny force with the D1S parameter set. We show calculations in several approximations:…
In this paper it is investigated how to find a matrix representation of operators on a Hilbert space with Bessel sequences, frames and Riesz bases. In many applications these sequences are often preferable to orthonormal bases (ONBs).…
In this paper, we analyze the iteration-complexity of Generalized Forward--Backward (GFB) splitting algorithm, as proposed in \cite{gfb2011}, for minimizing a large class of composite objectives $f + \sum_{i=1}^n h_i$ on a Hilbert space,…
The series expansion formulae are established for the one- and two-center charge densities over complete orthonormal sets of exponential type orbitals introduced by the author. Three-center overlap integrals of appearing in these relations…
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of one and two-dimensional periodicity. As in most molecular codes, Gaussian type orbitals are…
The equilibrium properties of an open harmonic oscillator are considered in three steps: First the creation and destruction operators are generalized for open dynamics and the creation operator is used to construct coherent states. The…
We analyze perturbations of the harmonic oscillator type operators in a Hilbert space H, i.e. of the self-adjoint operator with simple positive eigenvalues $\mu_k$ satisfying $\mu_{k+1}-\mu_k \geq \Delta >0$. Perturbations are considered in…
We explore the computation of high-harmonic generation spectra by means of Gaussian basis sets in approaches propagating the time-dependent Schr{\"o}dinger equation. We investigate the efficiency of Gaussian functions specifically designed…
The wave functions of a quantum isotropic harmonic oscillator in N-space modified by barriers at the coordinate hyperplanes can be expressed in terms of certain generalized spherical harmonics. These are associated with a product-type…
The variational inclusion of spin-orbit coupling in self-consistent field (SCF) calculations requires a generalised two-component framework, which permits the single-determinant wave function to completely break spin symmetry. The…
In this note we present a notion of harmonic oscillator on the Heisenberg group $\mathbf{H}_n$ which forms the natural analogue of the harmonic oscillator on $\mathbb{R}^n$ under a few reasonable assumptions: the harmonic oscillator on…
The general tensorial form of the orbit-orbit interaction operator in the formalism of second quantization is presented. Such an expression is needed to calculate both diagonal and off-diagonal matrix elements with respect to…
A recent characterisation of Fock-adapted contraction operator stochastic cocycles on a Hilbert space, in terms of their associated semigroups, yields a general principle for the construction of such cocycles by approximation of their…
Energy level statistics of Hermitian random matrices $\hat H$ with Gaussian independent random entries $H_{i\geq j}$ is studied for a generic ensemble of almost diagonal random matrices with $ <|H_{ii}|^{2} > \sim 1$ and $<|H_{i\neq j}|^{2}…
We formulate a Hartree-Fock-LAPW method for electronic band structure calculations. The method is based on the Hartree-Fock-Roothaan approach for solids with extended electron states and closed core shells where the basis functions of…
Given a critical quantum spin chain described by a conformal field theory (CFT) at long distances, it is crucial to understand the universal conformal data. One most important ingredient is the operator product expansion (OPE) coefficients,…
Recently isotropic basis functions of $N$ unit vector arguments were presented; these are of significant use in measuring the N-Point Correlation Functions (NPCFs) of galaxy clustering. Here we develop the generating function for these…
The Generator Coordinate Method (GCM) in the Gaussian Overlap Approximation (GOA) is applied to a description of the nuclear quadrupole collective states. The full five-dimensional quadrupole tensor is used as a set of the generator…