Related papers: Analytic gradients for spin multiplets in natural …
We perform numerical analysis to study the orbits described by subwavelength size particles interacting with structured light beams. Our solution to the particle dynamics considers: (i) the gradient force, (ii) the radiation pressure, and…
In any ab initio molecular orbital (MO) calculations, the major task involves the computation of the so-called molecular multi-center integrals. Multi-center integral calculations is a very challenging mathematical problem in nature.…
Let $S(A)$ denote the orbit of a complex or real matrix $A$ under a certain equivalence relation such as unitary similarity, unitary equivalence, unitary congruences etc. Efficient gradient-flow algorithms are constructed to determine the…
This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in a strong external magnetic fields. The implementation is completely general, allowing for…
We study the classical dynamics of spinning particles using scattering amplitudes and eikonal exponentiation. We show that observables are determined by a simple algorithm. A wealth of complexity arises in perturbation theory as positions,…
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…
The nuclear many-body problem for medium-mass systems is commonly addressed using wave-function expansion methods that build upon a second-quantized representation of many-body operators with respect to a chosen computational basis. While…
We examine the spatial distribution of electrons generated by a fixed energy point source in uniform, parallel electric and magnetic fields. This problem is simple enough to permit analytic quantum and semiclassical solution, and it harbors…
A review of methods for finding general expressions for matrix elements (non-diagonal with respect to configurations included) of any one- and two-particle operator for an arbitrary number of shells in an atomic configuration is given.…
In this work, atomic calculations were performed within the local-density and generalized-gradient approximations of exchange and correlation density functionals within density-functional theory to provide accurate periodic trends of first…
Spectral analysis is performed on the Born equation, a strongly singular integral equation modeling the interactions between electromagnetic waves and arbitrarily shaped dielectric scatterers. Compact and Hilbert--Schmidt operator…
The auxiliary functions provide efficient computation of integrals arising at the self-consistent field (SCF) level for molecules using Slater-type bases. This applies both in relativistic and non-relativistic electronic structure theory.…
Though parameter shift rules have drastically improved gradient estimation methods for several types of quantum circuits, leading to improved performance in downstream tasks, so far they have not been transferable to linear optics with…
In this work, analytical formulas for the static multipole polarizabilities of hydrogen-like ions are derived by using the analytical wave functions and the reduced Green function and by applying a numerical fitting procedure. Our results…
We present a numerical scheme that can be combined with any fixed boundary finite element based Poisson or Grad-Shafranov solver to compute the first and second partial derivatives of the solution to these equations with the same order of…
We are presenting an internal trajectory model for a quantum particle in the Schroedinger non-relativistic approximation. This model is based on two new mathematical concepts: a complex analytical mechanics in Minplus complex analysis and a…
We derive an accurate molecular orbital based expression for the coherent time evolution of a two-electron wave function in a quantum dot molecule where the electrons interact with each other, with external time dependent electromagnetic…
The splitting of single-particle energies between spin-orbit partners in nuclei is examined in the framework of different self-consistent approachs, non-relativistic as well as relativistic. Analytical expressions of spin-orbit potentials…
We have proposed new algorithms for the numerical integration of the equations of motion for classical spin systems. In close analogy to symplectic integrators for Hamiltonian equations of motion used in Molecular Dynamics these algorithms…
In a recent publication (Telhat Ozdogan, Int. J. Quantum Chem., 92 (2003) 419), we presented a unified algorithm for the evaluation of multicenter multielectron integrals over Slater type orbitals with noninteger principal quantum numbers,…