31 citations · 83 across the 9 of their papers we have counts for
6 papers · 1 filter
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…
The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package
Honghui Shang, Lei Xu, Baodong Wu +3
This work presents a dynamic parallel distribution scheme for the Hartree-Fock exchange~(HFX) calculations based on the real-space NAO2GTO framework. The most time-consuming electr…
Extreme-Scale Density Functional Theory High Performance Computing of DGDFT for Tens of Thousands of Atoms using Millions of Cores on Sunway TaihuLight
Wei Hu, Xinming Qin, Caiqing Jiang +7
High performance computing (HPC) is a powerful tool to accelerate the Kohn-Sham density functional theory (KS-DFT) calculations on modern heterogeneous supercomputers. Here, we des…
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…