24 citations · 45 across the 12 of their papers we have counts for
5 papers · 1 filter
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…
Divide-and-conquer variational quantum algorithms for large-scale electronic structure simulations
Huan Ma, Yi Fan, Jie Liu +3
Exploring the potential application of quantum computers in material design and drug discovery has attracted a lot of interest in the age of quantum computing. However, the quantum…
QChemistry: A quantum computation platform for quantum chemistry
Yi Fan, Jie Liu, Xiongzhi Zeng +4
Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named QChemistry, for de…
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…