24 citations · 45 across the 12 of their papers we have counts for
12 papers
PWDFT-SW: Extending the Limit of Plane-Wave DFT Calculations to 16K Atoms on the New Sunway Supercomputer
Qingcai Jiang, Zhenwei Cao, Junshi Chen +4
First-principles density functional theory (DFT) with plane wave (PW) basis set is the most widely used method in quantum mechanical material simulations due to its advantages in a…
Accurate Chemical Reaction Modeling on Noisy Intermediate-Scale Quantum Computers Using a Noise-Resilient Wavefunction Ansatz
Xiongzhi Zeng, Huili Zhang, Shizheng Zhang +7
Quantum computing is of great potential for chemical system simulations. In this study, we propose an efficient protocol of quantum computer based simulation of chemical systems wh…
Perturbative variational quantum algorithms for material simulations
Jie Liu, Zhenyu Li, Jinlong Yang
Reducing circuit depth is essential for implementing quantum simulations of electronic structure on near-term quantum devices. In this work, we propose a variational quantum eigens…
Solving Schrödinger Equation with a Language Model
Honghui Shang, Chu Guo, Yangjun Wu +2
Accurately solving the Schrödinger equation for intricate systems remains a prominent challenge in physical sciences. A paradigm-shifting approach to address this challenge involve…
Quantum Neural Network Inspired Hardware Adaptable Ansatz for Efficient Quantum Simulation of Chemical Systems
Xiongzhi Zeng, Yi Fan, Jie Liu +2
The variational quantum eigensolver is a promising way to solve the Schrödinger equation on a noisy intermediate-scale quantum (NISQ) computer, while its success relies on a well-d…
Quantum circuit matrix product state ansatz for large-scale simulations of molecules
Yi Fan, Jie Liu, Zhenyu Li +1
As in the density matrix renormalization group (DMRG) method, approximating many-body wave function of electrons using a matrix product state (MPS) is a promising way to solve elec…
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…
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…