English

Electron corrected Lorentz forces in solids and molecules in magnetic field

Materials Science 2007-05-23 v1 Statistical Mechanics

Abstract

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 H2_2 molecule in a field of intermediate strength, approximately describing the electrons through Slater's variational wavefunction.

Keywords

Cite

@article{arxiv.cond-mat/0703551,
  title  = {Electron corrected Lorentz forces in solids and molecules in magnetic field},
  author = {D. Ceresoli and R. Marchetti and E. Tosatti},
  journal= {arXiv preprint arXiv:cond-mat/0703551},
  year   = {2007}
}

Comments

5 pages, 2 figures; to appear in Phys. Rev. B

R2 v1 2026-07-22T11:44:46.097Z