论文标题
通过双重插值提高从头算电子偶联计算的效率
Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation
论文作者
论文摘要
固体中电子和声子之间的耦合在描述许多现象（包括超导性和热质运输）方面起着核心作用。这种耦合的计算非常苛刻，因为它们需要在电子和声子臂上进行整合，这两者都独立地跨越了晶体的布里渊区。我们在这里提出了一种从头算法，通过通过双重插值技术大大加速双积分技术的计算，从而有效地计算了电子 - phonon介导的传输性能，该技术结合了最大局部局部的Wannier函数与对称性适应的平面波。与当前的最新wannier互插相关的性能增长约为2n_s \ times m，其中N_S是晶体对称性操作的数量，M，在5-60范围内的数量，该数字在5-60范围内，决定了恒星功能的扩展。我们用几个示例演示了我们的方法如何执行涉及电子相互作用的一些从头算计算。
The coupling between electrons and phonons in solids plays a central role in describing many phenomena, including superconductivity and thermoelecric transport. Calculations of this coupling are exceedingly demanding as they necessitate integrations over both the electron and phonon momenta, both of which span the Brillouin zone of the crystal, independently. We present here an ab initio method for efficiently calculating electron-phonon mediated transport properties by dramatically accelerating the computation of the double integrals with a dual interpolation technique that combines maximally localized Wannier functions with symmetry-adapted plane waves. The performance gain in relation to the current state-of-the-art Wannier-Fourier interpolation is approximately 2n_s \times M, where n_s is the number of crystal symmetry operations and M, a number in the range 5 - 60, governs the expansion in star functions. We demonstrate with several examples how our method performs some ab initio calculations involving electron-phonon interactions.
