论文标题

智能局部轨道,以在密度功能理论及其他

Smart local orbitals for efficient calculations within density functional theory and beyond

论文作者

Gandus, G., Valli, A., Passerone, D., Stadler, R.

论文摘要

投影仪增强波形形式中的局部基集允许在密度功能理论(DFT)中进行计算有效的计算。但是,达到高数值的准确性需要广泛的基础集,这也为解释结果带来了基本问题。我们提出了一种通过对哈密顿量的每个原子块的亚调节化来获取原子轨道基础的方法。所得的局部轨道(LOS)继承了局部晶体场的信息。在LO的基础上,很明显,哈密顿量几乎是障碍物,我们证明,只能保留相关LOS的一部分,这些LOS可以准确地描述Fermi级别的物理学。这在一定程度上降低了原始基集的冗余,同时它允许人们对DFT计算进行后处理,从对电子传输的解释到提取有效的紧密结合汉密尔顿人,并且在不牺牲结果准确性的情况下提取有效的紧密结合的汉密尔顿人。

Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also poses a fundamental problem for the interpretation of the results. We present a way to obtain a reduced basis set of atomic orbitals through the subdiagonalization of each atomic block of the Hamiltonian. The resulting local orbitals (LOs) inherit the information of the local crystal field. In the LO basis, it becomes apparent that the Hamiltonian is nearly block-diagonal, and we demonstrate that it is possible to keep only a subset of relevant LOs which provide an accurate description of the physics around the Fermi level. This reduces to some extent the redundancy of the original basis set, and at the same time it allows one to perform post-processing of DFT calculations, ranging from the interpretation of electron transport to extracting effective tight-binding Hamiltonians, very efficiently and without sacrificing the accuracy of the results.

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