Electron-corrected Lorentz forces in solids and molecules in a magnetic field
Electron-corrected Lorentz forces in solids and molecules in a magnetic field
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DOI：
10.1103/physrevb.75.161101
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发表时间：
2007-04-01
影响因子：
3.7
通讯作者：
Tosatti, Erio
中科院分区：
文献类型：
--
作者：
Ceresoli, Davide;Marchetti, Riccardo;Tosatti, Erio
我们描述了有效的洛伦兹力作用在离子上的一个通用的绝缘系统在磁场中，在玻恩-奥本海默从头算分子动力学的背景下。作用在每个离子上的力包括电子起源的重要贡献，它明确地取决于所有其他离子的速度。它是根据Berry曲率来制定的，其形式直接适用于未来的第一原理经典动力学模拟，例如，密度泛函方法作为一个初步的分析演示，我们提出了一个H-2分子在一个中等强度的字段的动力学，通过斯莱特的变分波函数近似描述的电子。
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.