267 citations · 848 across the 20 of their papers we have counts for
20 papers
Hamiltonian transformation for accurate and efficient band structure interpolation
Kai Wu, Yingzhou Li, Wentiao Wu +3
Electronic band structure is a cornerstone of condensed matter physics and materials science. Conventional methods like Wannier interpolation (WI), which are commonly used to inter…
Complex-valued K-means clustering of interpolative separable density fitting algorithm for large-scale hybrid functional enabled \textit{ab initio} molecular dynamics simulations within plane waves
Shizhe Jiao, Jielan Li, Xinming Qin +3
K-means clustering, as a classic unsupervised machine learning algorithm, is the key step to select the interpolation sampling points in interpolative separable density fitting (IS…
KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set
Shizhe Jiao, Zhenlin Zhang, Kai Wu +12
KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design fea…
The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package
Xinming Qin, Honghui Shang, Lei Xu +4
Hybrid density-functional calculation is one of the most commonly adopted electronic structure theory used in computational chemistry and materials science because of its balance b…
Interpolative separable density fitting decomposition for accelerating Hartree-Fock exchange calculations within numerical atomic orbitals
Xinming Qin, Jie Liu, Wei Hu +1
The high cost associated with the evaluation of Hartree-Fock exchange (HFX) makes hybrid functionals computationally challenging for large systems. In this work, we present an effi…
Influence of point defects on the electronic and topological properties of monolayer WTe
Lukas Muechler, Wei Hu, Chao Yang +2
In some topological insulators, such as graphene and WTe, band inversion originates from chemical bonding and space group symmetry, in contrast to materials such as BiSe$_3…