An algorithm for calculating atomic D states with explicitly correlated gaussian functions.
An algorithm for the variational calculation of atomic D states employing n-electron explicitly correlated gaussians is developed and implemented. The algorithm includes formulas for the first derivatives of the hamiltonian and overlap matrix elements determined with respect to the gaussian nonlinear exponential parameters. The derivatives are used to form the energy gradient which is employed in the variational energy minimization. The algorithm is tested in the calculations of the two lowest D states of the lithium and beryllium atoms. For the lowest D state of Li the present result is lower than the best previously reported result.
Algorithm for quantum-mechanical finite-nuclear-mass variational calculations of atoms with two p electrons using all-electron explicitly correlated Gaussian basis functions
A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for quantum-mechanical calculations of atoms with two p electrons or a single d electron have been derived and implemented. The Hamiltonian used in the approach was obtained by rigorously separating the center-of-mass motion and it explicitly depends on the finite mass of the nucleus. The approach was employed to perform test calculations on the isotopes of the carbon atom in their ground electronic states and to determine the finite-nuclear-mass corrections for these states.
Strategies for glass based photonic system integration
There is a clear tendency to integrate more and more opto-electronic and micro-optical components like optical fibers, laser diodes, modulators, isolators, beam-splitting components and micro lenses in also increasingly dense and complex assemblies. The paper will discuss thin glass as a very promising base material for that kind of photonic packaging on interposer and board level including optical interconnection using fibers.