We describe the effective Lorentz forces acting on the ions of a generic insulating system in a 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, 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 wave function.
Electron-corrected Lorentz forces in solids and molecules in a magnetic field
Ceresoli D;Tosatti E
2007
Abstract
We describe the effective Lorentz forces acting on the ions of a generic insulating system in a 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, 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 wave function.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
