31 citations · 41 across the 7 of their papers we have counts for
6 papers · 1 filter
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…
Accelerating Optical Absorption Spectra and Exciton Energy Computation for Nanosystems via Interpolative Separable Density Fitting
Wei Hu, Meiyue Shao, Andrea Cepellotti +5
We present an efficient way to solve the Bethe-Salpeter equation (BSE), a model for the computation of absorption spectra in molecules and solids that includes electron-hole excita…
Interpolative Separable Density Fitting through Centroidal Voronoi Tessellation With Applications to Hybrid Functional Electronic Structure Calculations
Kun Dong, Wei Hu, Lin Lin
The recently developed interpolative separable density fitting (ISDF) decomposition is a powerful way for compressing the redundant information in the set of orbital pairs, and has…
Projected Commutator DIIS Method for Accelerating Hybrid Functional Electronic Structure Calculations
Wei Hu, Lin Lin, Chao Yang
The commutator direct inversion of the iterative subspace (commutator DIIS or C-DIIS) method developed by Pulay is an efficient and the most widely used scheme in quantum chemistry…
Interpolative Separable Density Fitting Decomposition for Accelerating Hybrid Density Functional Calculations With Applications to Defects in Silicon
Wei Hu, Lin Lin, Chao Yang
We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitt…