Research Communication | Open Access
Volume 2019 | Communication ID 57
Volume 2019 | Communication ID 57
| Numerical simulation of quantum crystals, with and without defects |
Salma Lahbabi, David Gontier
Received |
Accepted |
Published |
Jan 14, 2019 |
Jan 31, 2019 |
Mar 01, 2019 |
Abstract: In this talk, we consider quantum crystals in the reduced Hartree-Fock (rHF) framework. The nuclei are supposed to be classical particles. We consider two types of crystals. The first ones are perfect crystals, where the nuclei are arraged according to a periodic lattice. The second one are crystals with local defects, where the nuclear distribution is of the form \begin{align}\label{eq:arbitrary_defect} \mu =\mu_\per+\nu, \end{align} where $\mu_\per$ is a periodic nuclear distribution corresponding to a reference perfect crystal and $\nu$ represents the defect. We assume that $\mu$ ...