Projectability disentanglement for accurate and automated electronic-structure Hamiltonians  

作　　者：Junfeng Qiao Giovanni Pizzi Nicola Marzari 

机构地区：[1]Theory and Simulations of Materials(THEOS),and National Centre for Computational Design and Discovery of Novel Materials(MARVEL),École Polytechnique Fédérale de Lausanne,1015 Lausanne,Switzerland [2]Laboratory for Materials Simulations(LMS),Paul Scherrer Institut(PSI),CH-5232 Villigen PSI,Switzerland

出　　处：《npj Computational Materials》2023年第1期215-228,共14页计算材料学（英文）

基　　金：We acknowledge financial support from the NCCR MARVEL(a National Centre of Competence in Research,funded by the Swiss National Science Foundation,grant No.205602);the Swiss National Science Foundation(SNSF)Project Funding(grant 200021E_206190“FISH4DIET”);The work is also supported by a pilot access grant from the Swiss National Supercomputing Centre(CSCS)on the Swiss share of the LUMI system under project ID“PILOT MC EPFL-NM 01”,a CHRONOS grant from the CSCS on the Swiss share of the LUMI system under project ID“REGULAR MC EPFL-NM 02”,and a grant from the CSCS under project ID s0178.

摘　　要：Maximally-localized Wannier functions(MLWFs)are broadly used to characterize the electronic structure of materials.Generally,one can construct MLWFs describing isolated bands(e.g.valence bands of insulators)or entangled bands(e.g.valence and conduction bands of insulators,or metals).Obtaining accurate and compact MLWFs often requires chemical intuition and trial and error,a challenging step even for experienced researchers and a roadblock for high-throughput calculations.Here,we present an automated approach,projectability-disentangled Wannier functions(PDWFs),that constructs MLWFs spanning the occupied bands and their complement for the empty states,providing a tight-binding picture of optimized atomic orbitals in crystals.Key to the algorithm is a projectability measure for each Bloch state onto atomic orbitals,determining if that state should be kept identically,discarded,or mixed into the disentanglement.We showcase the accuracy on a test set of 200 materials,and the reliability by constructing 21,737 Wannier Hamiltonians.

关 键 词：BANDS HAMILTONIAN ELECTRONIC 

分 类 号：O17[理学—数学]