Related papers: Compact Formulae for Three-Center Nuclear Attracti…
A computer program is presented by which one may calculate the multiple electric dipole, electric quadrupole and magnetic dipole Coulomb excitation with relativistic heavy ions. The program applies to an arbitrary nucleus, specified by the…
For general two-electron two-centre integrals over Slater-type orbitals (STOs), the use of the Neumann expansion for the Coulomb interaction potential yields infinite series in terms of few basic functions. In many important cases the…
A new estimator for three-center two-particle Coulomb integrals is presented. Our estimator is exact for some classes of integrals and is much more efficient than the standard Schwartz counterpart due to the proper account of distance…
We have developed a McMurchie-Davidson-like recursion formula for efficient evaluation of the Coulomb attraction and interaction matrix elements between two-dimensional primitive Cartesian Gaussian type orbitals. We also present recurrence…
An analytical-numeric calculation method of extremely complicated integrals is presented. These integrals appear often in magnet soliton theory. The appropriate analytical continuation and a corresponding integration contour allow to reduce…
This article covers few selected aspects of quantum theory of molecular rotations and vibrations. Triatomic molecules are the simplest systems, which show qualitative characteristics of larger polyatomic molecules. On the minimal example of…
Dispersive corrections to the total cross section for high-energy scattering from a heavy nucleus are calculated using a matrix model, based on the triple-Pomeron behavior of diffractive scattering from a single nucleon, for the cross…
We present an efficient approach to evaluate two-center two-electron integrals with exponential functions and with an arbitrary polynomial in electron-nucleus and electron-electron distances. We show that the master integral with the single…
A general approach to evaluation of two-centre two-electron exponential integrals with arbitrary parameters is presented. The results for the Born-Oppenheimer potential for various excited states of molecular hydrogen with Ko{\l}…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…
Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for…
An efficient technique based on low-rank separated approximations is proposed for computation of three-dimensional integrals arising in the energy deposition model that describes ion-atomic collisions. Direct tensor-product quadrature…
This work presents the analytical development of one-center nonrelativistic integrals of second order for the NMR (nuclear magnetic resonance) shielding tensor. The main difficulty in the analytical and numerical treatments of these…
A possible route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal and nanometer spatial resolution is to employ recolliding electrons as `probes'. The recollision process in molecules is, however,…
The accurate description of nuclear quantum effects, such as zero-point energy, is important for modeling a wide range of chemical and biological processes. Within the nuclear-electronic orbital (NEO) approach, such effects are incorporated…
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…
This paper advocates use of the atomic orbitals which have direct physical interpretation, i.e. Coulomb Sturmians and hydrogen-like orbitals. They are exponential type orbitals (ETOs). Their radial nodes are shown to be essential in…
Calculating the values of nuclear correlation functions is computationally intensive due to the fact that the number of terms in a nuclear wave function scales exponentially with atomic number. To speed up this computation, we represent a…
By the use of the variational method with exponential trial functions the upper and lower bounds of energy are calculated for a number of non-relativistic three-body Coulomb and nuclear systems. The formulas for calculation of upper and…
We present analytical formulas for the calculation of the two-center two-electron integrals in the basis of Slater geminals and products of Slater orbitals. Our derivation starts with establishing a inhomogeneous fourth-order ordinary…