论文标题
LAPW中的自适应压缩交换
Adaptively compressed exchange in LAPW
论文作者
论文摘要
我们提出了LAPW形式主义中适应性压缩交换（ACE）操作员的实施。 ACE是Fock交换的低级别表示，可避免总能量的任何精度损失。我们的研究表明，该特性保留在全电子案例中，因为我们将此方法与混合交换功能PBE0应用于非相关的总能量计算。获得的光原子和分子的数据在几美元$ $ $公顷之内，超出了精确的多分辨率分析计算。除了ACE，通过使用高能量的局部轨道，可以通过Fock Exchange获得如此高精度的另一种关键要素。最后，我们使用此实现来计算固体中的PBE0间隙，并将结果与其他全电子结果进行比较。
We present an implementation of the adaptively compressed exchange (ACE) operator in the LAPW formalism. ACE is a low-rank representation of the Fock exchange that avoids any loss of precision for the total energy. Our study shows that this property remains in the all-electron case, as we apply this method in non-relativistic total-energy calculations with a hybrid exchange-correlation functional PBE0. The obtained data for light atoms and molecules are within a few $μ$Ha off the precise multi-resolution-analysis calculations. Aside from ACE, another key ingredient to achieve such a high precision with Fock exchange was the use of high-energy local orbitals. Finally, we use this implementation to calculate PBE0 gaps in solids and compare the results to other all-electron results.
