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A new version of a Hartree-Fock program is presented that includes extensions for partially filled f-subshells. The program allows the calculation of term dependent Hartree-Fock orbitals and energies in LS coupling for configurations with no more than two open subshells, including f-subshells.
We present a major update to ElecSus, a computer program and underlying model to calculate the electric susceptibility of an alkali-metal atomic vapour. Knowledge of the electric susceptibility of a medium is essential to predict its absorptive and d
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new methodology and complex computational workflows. The present
Here we report the evolution of bulk band structure and surface states in rare earth mono-bismuthides with partially filled f shell. Utilizing synchrotron-based photoemission spectroscopy, we determined the three-dimensional bulk band structure and identified the bulk band
In a region free of currents, magnetostatics can be described by the Laplace equation of a scalar magnetic potential, and one can apply the same methods commonly used in electrostatics. Here we show how to calculate the general vector field inside a
The German-British laser-interferometric gravitational wave detector GEO 600 is in its 14th year of operation since its first lock in 2001. After GEO 600 participated in science runs with other first-generation detectors, a program known as GEO-HF be