Related papers: Matrix elements of the Argonne v18 potential
By the Fourier transformations, any group-invariant functions over finite Abelian groups are transformed into group-invariant functions over the character groups. In this paper, we calculate matrix elements of this transformations under…
This paper discusses the practical development of space-time boundary element methods for the wave equation in three spatial dimensions. The employed trial spaces stem from simplex meshes of the lateral boundary of the space-time cylinder.…
We calculate rovibrational energy levels of H$_2$O using a trapped-ion quantum computer. We first derive the qubit form of Watson's Hamiltonian, including the rovibrational coupling terms. In a second step, we employ a variant of the…
We present a generalization of the maximum entropy method to the analytic continuation of matrix-valued Green's functions. To treat off-diagonal elements correctly based on Bayesian probability theory, the entropy term has to be extended…
We study a space-time finite element approach for the nonhomogeneous wave equation using a continuous time Galerkin method. We present fully implicit examples in 1+1, 2+1, and 3+1 dimensions using linear quadrilateral, hexahedral, and…
We introduce a new framework for the low-energy nuclear structure calculations, which describes the single-particle wave function as a superposition of localized Gaussians. It is a hybrid of the Hartree-Fock and antisymmetrized molecular…
We present a computer program which solves the Schrodinger equation of the stationary states for an average nuclear potential of Woods-Saxon type. In this work, we take specifically into account triaxial (i.e. ellipsoidal) nuclear surfaces.…
We determine approximate numerical integrals of motion of 2D symmetric Hamiltonian systems. We detail for a few gravitational potentials the conditions under which quasi-integrals are obtained as polynomial series. We show that each of…
Multicentric integrals that involve a continuum state cannot be evaluated with the usual quantum chemistry tools and require a special treatment. We consider an initial molecular bound state described by multicenter spherical or cartesian…
We consider an analytic way to make the interacting N-body problem tractable by using harmonic oscillators in place of the relevant two-body interactions. The two body terms of the N-body Hamiltonian are approximated by considering the…
We propose a matrix-free algorithm for evaluating linear combinations of $\varphi$-function actions, $w_i := \sum_{j=0}^{p} \alpha_i^{\,j}\,\varphi_j(t_i A)v_j$ for $i=1\colon r$, arising in exponential integrators. The method combines the…
Thanks to an algebraic duality property of reduced states, the Schmidt best approximation theorems have important corollaries in the rigorous theory of two-electron moleculae. In turn, the "harmonium mode" or "Moshinsky atom" constitutes a…
We present a new method for computing orbits in the perturbed two-body problem: the position and velocity vectors of the propagated object in Cartesian coordinates are replaced by eight orbital elements, i.e., constants of the unperturbed…
We discuss correspondence between the predictions of quantum theories for rotation angle formulated in infinite and finite dimensional Hilbert spaces, taking as example, the calculation of matrix elements of phase-angular momentum…
We suggest a new method to compute the spectrum and wave functions of excited states. We construct a stochastic basis of Bargmann link states, drawn from a physical probability density distribution and compute transition amplitudes between…
In this paper, we develop efficient and accurate algorithms for evaluating $\varphi(A)$ and $\varphi(A)b$, where $A$ is an $N\times N$ matrix, $b$ is an $N$ dimensional vector and $\varphi$ is the function defined by…
We present a method to calculate integrals over monomials of matrix elements with invariant measures in terms of Wick contractions. The method gives exact results for monomials of low order. For higher--order monomials, it leads to an error…
We use the tools of the J-matrix method to evaluate the S-matrix and then deduce the bound and resonance states energies for singular screened Coulomb potentials, both analytic and piecewise differentiable. The J-matrix approach allows us…
Matrix elements of spherical tensor operators are fundamental to the analysis of lanthanide spectra in both amorphous and crystalline host materials. In the intermediate coupling scheme, the eigenvectors of the Hamiltonian define the…
A powerful method for calculating the eigenvalues of a Hamiltonian operator consists of converting the energy eigenvalue equation into a matrix equation by means of an appropriate basis set of functions. The convergence of the method can be…