相关论文: Molecular calculations with B functions
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…
An algorithm for computing an analytic function of a matrix $A$ is described. The algorithm is intended for the case where $A$ has some close eigenvalues, and clusters (subsets) of close eigenvalues are separated from each other. This…
We develop a direct derivation for the primary contribution to the vibrational polarizability for molecules, clusters and other finite systems. The vibrational polarizability is then calculated within the generalized gradient approximation…
A common task is the determination of system parameters from spectroscopy, where one compares the experimental spectrum with calculated spectra, that depend on the desired parameters. Here we discuss an approach based on a machine learning…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
The sensitivity of computed DFT (Density Functional Theory) molecular properties (including energetics, geometries, vibrational frequencies, and infrared intensities) to the radial and angular numerical integration grid meshes, as well as…
The Slater-type orbital basis with non-integer principal quantum numbers is a physically and mathematically motivated choice for molecular electronic structure calculations in both non-relativistic and relativistic theory. The…
The nuclear recoil effect on the $^2 P_{3/2}$-state $g$ factor of B-like ions is calculated to first order in the electron-to-nucleus mass ratio $m/M$ in the range $Z=18$--$92$. The calculations are performed by means of the $1/Z$…
We present a molecular extension of our recently proposed Green's function embedding method, interacting-bath dynamical embedding theory (ibDET), for computing charged excitation energies at the $GW$ and EOM-CCSD levels. Starting from…
We introduce a method that allows the evaluation of general expressions for the spectral functions of the one-dimensional Hubbard model for all values of the on-site electronic repulsion U. The spectral weights are expressed in terms of…
Functional integrals are central to modern theories ranging from quantum mechanics and statistical thermodynamics to biology, chemistry, and finance. In this work we present a new method for calculating functional integrals based on a…
Several new formulas are developed that enable the evaluation of a family of definite integrals containing the product of two Whittaker W-functions. The integration is performed with respect to the second index, and the first index is…
Molecular dynamics simulations are a cornerstone in science, allowing to investigate from the system's thermodynamics to analyse intricate molecular interactions. In general, to create extended molecular trajectories can be a…
An accurate method to compute enclosures of Abelian integrals is developed. This allows for an accurate description of the phase portraits of planar polynomial systems that are perturbations of Hamiltonian systems. As an example, it is…
A formalism for the numerical integration of one- and two-loop integrals is presented. It is based on subtraction terms which remove the soft, collinear and some of the ultraviolet divergences from the integrand. The numerical integral is…
A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecular energies, described within the fixed nuclei…
The method of screening and renormalization for including the Coulomb interaction in the framework of momentum-space integral equations is applied to the three- and four-body nuclear reactions. The Coulomb effect on the observables and the…
The use of graphics processing units for scientific computations is an emerging strategy that can significantly speed up various different algorithms. In this review, we discuss advances made in the field of computational physics, focusing…
We investigate a family of integrals involving modified Bessel functions that arise in the context of neutrino scattering. Recursive formulas are derived for evaluating these integrals and their asymptotic expansions are computed. We prove…
We present a new approach for calculating electromagnetic excitation of nuclei as well as probabilities of emission and distributions of neutrons from decays of excited nuclear systems for ultrarelativistic, ultraperipheral heavy ion…