Electronic band structure is a cornerstone of condensed matter physics and materials science.Conventional methods like Wannier interpolation(WI),which are commonly used to interpolate band structures onto dense k-poin...Electronic band structure is a cornerstone of condensed matter physics and materials science.Conventional methods like Wannier interpolation(WI),which are commonly used to interpolate band structures onto dense k-point grids,often encounter difficulties with complex systems,such as those involving entangled bands or topological obstructions.We introduce the Hamiltonian transformation(HT)method,a novel framework that enhances interpolation accuracy by localizing the Hamiltonian.Using a pre-optimized transformation,HT produces a far more localized Hamiltonian than WI-SCDM(where Wannier functions are generated via the selected columns of the density matrix projection),achieving up to two orders of magnitude greater accuracy for entangled bands.Although HT utilizes a slightly larger,nonlocal numerical basis set,its construction is rapid and requires no optimization,resulting in significantcomputational speedups.These features make HTamore precise,efficient,and robust alternative to WI-SCDM for band structure interpolation,as verified by high-throughput calculations.展开更多
基金supported by the Innovation Program for Quantum Science and Technology(2021ZD0303306)the Strategic Priority Research Program of the Chinese Academy of Sciences(XDB0450101)+7 种基金the National Natural Science Foundation of China(22288201,22173093,21688102)the Anhui Provincial Key Research and Development Program(2022a05020052)the National Key Research and Development Program of China(2016YFA0200604,2021YFB0300600)the Network Information Project of Chinese Academy of Sciences(CASWX2021SF-0103)the Hefei National Laboratory for Physical Sciences at the Microscale(KF2020003)National Natural Science Foundation of China(22403024)the Anhui Provincial Natural Science Foundation(2308085QB52)Lin Lin is a Simons Investigator.The authors thank the Hefei Advanced Computing Center,the Supercomputing Center of Chinese Academy of Sciences(Xiandao-1),the Supercomputing Center of USTC,the National Supercomputing Center in Wuxi,Tianjin,Shanghai,and Guangzhou for the computational resources.
文摘Electronic band structure is a cornerstone of condensed matter physics and materials science.Conventional methods like Wannier interpolation(WI),which are commonly used to interpolate band structures onto dense k-point grids,often encounter difficulties with complex systems,such as those involving entangled bands or topological obstructions.We introduce the Hamiltonian transformation(HT)method,a novel framework that enhances interpolation accuracy by localizing the Hamiltonian.Using a pre-optimized transformation,HT produces a far more localized Hamiltonian than WI-SCDM(where Wannier functions are generated via the selected columns of the density matrix projection),achieving up to two orders of magnitude greater accuracy for entangled bands.Although HT utilizes a slightly larger,nonlocal numerical basis set,its construction is rapid and requires no optimization,resulting in significantcomputational speedups.These features make HTamore precise,efficient,and robust alternative to WI-SCDM for band structure interpolation,as verified by high-throughput calculations.
