An efficient density-functional-theory force evaluation for large molecular systems.
An efficient density-functional-theory force evaluation for large molecular systems.
复制标题
大分子系统的有效密度泛函理论力评估。
作者：
Simen Reine;A. Krapp;M. Iozzi;V. Bakken;T. Helgaker;F. Pawłowski;P. Salek
提出了 Kohn-Sham 密度泛函理论的高效、线性缩放实现，用于计算包含数百个原子的系统的分子力。通过将原子积分筛选与连续快速多极子方法相结合，可以在线性时间内计算密度拟合的库仑力贡献。为了提高效率和简化计算，近场库仑力贡献是通过扩展 Hermite 中的固体调和高斯基函数而不是笛卡尔高斯函数来计算的。通过示例计算证明了分子力评估的效率和线性复杂性，并将其应用于一些选定的大型系统的几何优化。
An efficient, linear-scaling implementation of Kohn-Sham density-functional theory for the calculation of molecular forces for systems containing hundreds of atoms is presented. The density-fitted Coulomb force contribution is calculated in linear time by combining atomic integral screening with the continuous fast multipole method. For higher efficiency and greater simplicity, the near-field Coulomb force contribution is calculated by expanding the solid-harmonic Gaussian basis functions in Hermite rather than Cartesian Gaussians. The efficiency and linear complexity of the molecular-force evaluation is demonstrated by sample calculations and applied to the geometry optimization of a few selected large systems.