Ab initio molecular dynamics simulations of dense boron plasmas up to the semiclassical Thomas-Fermi regime.
We build an "all-electron" norm-conserving pseudopotential for boron which extends the use of ab initio molecular dynamics simulations up to 50 times the normal density rho0. This allows us to perform ab initio simulations of dense plasmas 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. This study first allows one to establish, for the case of boron, the density regime from which the semiclassical Thomas-Fermi approach is legitimate and sufficient. It further brings forward various issues pertaining to the construction of pseudopotentials aimed at high-pressure studies.
Département de Physique Théorique et Appliquée, CEA/DAM Ile-de-France, BP12, 91680 Bruyères-le-Châtel Cedex, France.
S
S
Mazevet
F
F
Lambert
F
F
Bottin
G
G
Zérah
J
J
Clérouin