标题： 基于投影增强波方法的局域原子轨道基组的Ehrenfest动力学 显示英文标题

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

摘要： 使用原子轨道线性组合 (LCAO) 基组的密度泛函理论对于研究大原子系统非常有用，尤其是在涉及计算需求极高的时间相关动力学时。 我们在投影增强波代码 GPAW 中实现了基于 Tomfohr 和 Sankey 近似方法的 Ehrenfest 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 Ehrenfest 动力学实现进行比较，阐明其局限性、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准确性。 该方法在模拟单元需要大量真空的离子辐照过程建模中将特别有用。 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.