{\sl ab initio} Molecular Dynamics simulations of dense boron plasmas up to the semiclassical Thomas Fermi regime
ORAL
Abstract
We have performed {\sl ab initio} simulations of dense boron along the 1 and 4 eV isotherms [1], starting from the regime where quantum mechanical effects are important to the regime where semiclassical simulations based on the Thomas Fermi approach are, by default, the only simulation method currently available. To overcome the limitations of {\sl ab initio} simulations at high density, we have build an ``all electron'' norm conserving pseudopotential for boron which allows simulations up to 50 times the normal density, $\rho_0$. We show that, at high pressure, all electrons {\sl ab initio} simulations are necessary to get a correct pressure, which is in close agreement with the one given by the, much faster, Thomas-Fermi molecular dynamics method [2].We further compare the Kubo-Greenwood and the Ziman formulations for the electrical conductivity. \newline \newline [1] S. Mazevet et al. PRE {\bf 75}, 056404 (2007). \newline [2] F. Lambert et al. PRE {\bf 73}, 016403 (2006).
–
Authors
-
Clerouin Jean
CEA/DIF Bruyeres Le Chatel France
-
Mazevet Stephane
CEA/DIF Bruyeres Le Chatel France
-
Lambert Flavien
CEA/DIF Bruyeres Le Chatel France
-
Bottin Francois
CEA/DIF Bruyeres Le Chatel France
-
Zerah Gilles
CEA/DIF Bruyeres Le Chatel France