LAPW中的自适应压缩交换
Adaptively compressed exchange in LAPW
摘要：
我们提出了一种实现的自适应压缩交换（ACE）运营商的LAPW形式主义。ACE是Fock交换的低秩表示，避免了总能量的任何精度损失。我们的研究表明，这种属性仍然是在全电子的情况下，我们应用这种方法在非相对论总能量计算与混合交换相关功能PBE 0。所获得的轻原子和分子的数据是在几个$μ$哈离开精确的多分辨率分析计算。除了ACE，另一个关键因素，以实现如此高的精度与福克交换是使用高能本地轨道。最后，我们使用这种实现来计算固体中的PBE 0间隙，并将结果与其他全电子结果进行比较。
英文摘要：
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.
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