Multi-electron systems in strong magnetic fields I: The 2D Landau-Hartree-Fock-Roothaan method
نویسندگان
چکیده
We present a 2-dimensional Hartree-Fock-Roothaan code to calculate wave functions and energies of light to heavy atoms in strong external magnetic fields, as they occur in the vicinity of neutron stars. The code enhances the previously presented HFFER II method, resulting in a very high precision for the energies with typical deviations less than 1% compared to the extremely precise fixed-phase diffusion quantum Monte Carlo method presented in the accompanying paper []. Despite this high precision the code is highly optimised regarding speed and reliability, which allows calculating large amounts of states in short time, even with small-scale computing clusters.
منابع مشابه
Multi-electron systems in strong magnetic fields II: A fixed-phase diffusion quantum Monte Carlo application based on trial functions from a Hartree-Fock-Roothaan method
We have developed a quantum Monte Carlo application for the computation of energy eigenvalues for atoms and ions in strong magnetic fields. We use guiding wave functions obtained by Hartree-Fock-Rothaan calculations. For these calculations, we use previously published code C. Schimeczek, D. Engel, G. Wunner, Comp. Phys. Comm. 183, 1502 – 1510 (2012)], as well as the recently developed 2DLHFR me...
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ورودعنوان ژورنال:
- Computer Physics Communications
دوره 185 شماره
صفحات -
تاریخ انتشار 2014