标题： 埃伦费斯特动力学与投影增强波方法中的局域原子轨道基组 显示英文标题

标题： Ehrenfest dynamics with localized atomic-orbital basis sets within the projector augmented-wave method

摘要： 密度泛函理论采用线性组合原子轨道（LCAO）基组对于研究大型原子系统非常有用，特别是在涉及计算量极大的瞬态动力学时。 我们在投影增强波代码GPAW中实现了Tomfohr和Sankey的近似方法的埃伦费斯特分子动力学（ED）方法。 我们将此方法应用于小分子以及较大的周期性体系，并将其与现有基于实空间网格表示的埃伦费斯特动力学实现相比，阐明了该方法的局限性、优势和劣势。 对于适度的原子速度，LCAO-ED在大大降低的计算成本下表现出令人满意的结果。 该方法特别适用于模拟需要大量真空的离子辐照过程。 显示英文摘要

摘要： Density functional theory with linear combination of atomic orbitals (LCAO) basis sets is useful for studying large atomic systems, especially when it comes to computationally highly demanding time-dependent dynamics. We have implemented the Ehrenfest molecular dynamics (ED) method with the approximate approach of Tomfohr and Sankey within the projector augmented-wave code GPAW. We apply this method to small molecules as well as larger periodic systems, and elucidate its limits, advantages, and disadvantages in comparison to the existing implementation of Ehrenfest dynamics with a real-space grid representation. For modest atomic velocities, LCAO-ED shows satisfactory accuracy at a much reduced computational cost. This method will be particularly useful for modeling ion irradiation processes that require large amounts of vacuum in the simulation cell.