用单精度算法实现周期系统的快速精确交换
Faster Exact Exchange in Periodic Systems using Single-precision Arithmetic
摘要：
密度泛函理论简化了多电子计算，它用一个单电子算符来近似交换和关联相互作用，该算符是密度的泛函。混合泛函纳入一定量的确切交换，提高协议与测量的电子和结构性能。然而，混合泛函的计算需要大量的计算资源，限制了它们的使用。用单精度算法计算周期系统的交换相互作用，在精度损失很小的情况下，计算时间缩短了近一半。这一改进使得精确的交换计算更快、更可行，特别是对于高吞吐量计算。示例混合密度泛函理论计算的能带能量，力，和X射线吸收光谱表明，这种单精度实现保持准确性，显着降低运行时间和内存需求。
英文摘要：
Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact exchange, improving agreement with measured electronic and structural properties. However, calculations with hybrid functionals require substantial computational resources, limiting their use. By calculating the exchange interaction of periodic systems with single-precision arithmetic, the computation time is cut nearly in half with a negligible loss in accuracy. This improvement makes exact exchange calculations quicker and more feasible, especially for high-throughput calculations. Example hybrid density-functional theory calculations of band energies, forces, and x-ray absorption spectra show that this single-precision implementation maintains accuracy with significantly reduced runtime and memory requirements.
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