4 papers · 1 filter
N-dimensional Coulomb-Sturmians with noninteger quantum numbers
Ali Bagci
Coulomb-Sturmian functions are complete, orthonormal, and include the full spectrum of continuum states. They are restricted to integer values of quantum numbers, as imposed by bou…
Multidimensional derivative-free optimization. A case study on minimization of Hartree-Fock-Roothaan energy functionals
A. Bagci
This study presents an evaluation of derivative-free optimization algorithms for the direct minimization of Hartree-Fock-Roothaan energy functionals involving nonlinear orbital par…
Complete and Orthonormal Sets of Exponential-type Orbitals with non-integer quantum numbers. On the results for many-electron atoms using Roothaan's LCAO method
Ali Bagci, Philip E. Hoggan
Complete orthonormal sets of exponential-type orbitals with non-integer principal quantum numbers are discussed as basis functions in non-relativistic Hartree-Fock-Roothaan electro…
Relativistic exponential-type spinor orbitals and their use in many-electron Dirac equation solution
Ali Bagci
Dirac-Coulomb type differential equation and its solution relativistic exponential-type spinor orbitals are introduced. They provide a revised form for operator invariants, namely…