Physics – Condensed Matter – Materials Science
Scientific paper
2007-03-21
Phys. Rev. B 75, 161101 (2007)
Physics
Condensed Matter
Materials Science
5 pages, 2 figures; to appear in Phys. Rev. B
Scientific paper
10.1103/PhysRevB.75.161101
We describe the effective Lorentz forces on the ions of a generic insulating system in an magnetic field, in the context of Born-Oppenheimer ab-initio molecular dynamics. The force on each ion includes an important contribution of electronic origin, which depends explicitly on the velocity of all other ions. It is formulated in terms of a Berry curvature, in a form directly suitable for future first principles classical dynamics simulations based {\it e.g.,} on density functional methods. As a preliminary analytical demonstration we present the dynamics of an H$_2$ molecule in a field of intermediate strength, approximately describing the electrons through Slater's variational wavefunction.
Ceresoli Davide
Marchetti R.
Tosatti Erio
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