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

被引:7
|
作者
Gandus, G. [1 ]
Valli, A. [2 ]
Passerone, D. [1 ]
Stadler, R. [2 ]
机构
[1] Swiss Fed Labs Mat Sci & Technol, Empa, Uberlandstr 129, CH-8600 Dubendorf, Switzerland
[2] TU Wien, Inst Theoret Phys, Wiedner Hauptstr 8-10, A-1040 Vienna, Austria
来源
JOURNAL OF CHEMICAL PHYSICS | 2020年 / 153卷 / 19期
基金
瑞士国家科学基金会; 奥地利科学基金会;
关键词
ELECTRONIC-STRUCTURE CALCULATIONS; AB-INITIO; MOLECULAR-ORBITALS;
D O I
10.1063/5.0021821
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 that 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.
引用
收藏
页数:15
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