论文标题
使用单精制算术在周期系统中更快的精确交换
Faster Exact Exchange in Periodic Systems using Single-precision Arithmetic
论文作者
论文摘要
密度功能理论通过近似与密度函数的单电子操作员的交换和相关相互作用来简化多电子计算。混合功能包含一些精确的交换，并与测量的电子和结构特性提高了一致性。但是，使用混合功能的计算需要大量的计算资源，从而限制了它们的使用。通过计算周期系统与单精度算术的交换相互作用，计算时间几乎将一半切成一半，精度的损失微不足道。这种改进使精确的交换计算更快，更可行，尤其是对于高通量计算。示例杂交密度功能理论的计算，对带能，力和X射线吸收光谱的计算表明，这种单精度的实现可保持准确性，并显着降低了运行时和内存需求。
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.
