53 citations · 218 across the 14 of their papers we have counts for
14 papers
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…
Towards practical and massively parallel quantum computing emulation for quantum chemistry
Honghui Shang, Yi Fan, Li Shen +5
Quantum computing is moving beyond its early stage and seeking for commercial applications in chemical and biomedical sciences. In the current noisy intermediate-scale quantum comp…
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…
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…
Large-Scale Simulation of Quantum Computational Chemistry on a New Sunway Supercomputer
Honghui Shang, Li Shen, Yi Fan +11
Quantum computational chemistry (QCC) is the use of quantum computers to solve problems in computational quantum chemistry. We develop a high performance variational quantum eigens…
Exploring accurate potential energy surfaces via integrating variational quantum eigensovler with machine learning
Yanxian Tao, Xiongzhi Zeng, Yi Fan +3
The potential energy surface (PES) is crucial for interpreting a variety of chemical reaction processes. However, predicting accurate PESs with high-level electronic structure meth…
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…
Reducing circuit depth in adaptive variational quantum algorithms via effective Hamiltonian theories
Jie Liu, Zhenyu Li, Jinlong Yang
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resour…
A Quantum Algorithm to Calculate Band Structure at the EOM Level of Theory
Yi Fan, Jie Liu, Zhenyu Li +1
Band structure is a cornerstone to understand electronic properties of materials. Accurate band structure calculations using a high-level quantum-chemistry theory can be computatio…
An efficient adaptive variational quantum solver of the Schrodinger equation based on reduced density matrices
Jie Liu, Zhenyu Li, Jinlong Yang
Recently, an adaptive variational algorithm termed Adaptive Derivative-Assembled Pseudo-Trotter ansatz Variational Quantum Eigensolver (ADAPT-VQE) has been proposed by Grimsley et…
Simulating periodic systems on quantum computer
Jie Liu, Lingyun Wan, Zhenyu Li +1
The variational quantum eigensolver (VQE) is one of the most appealing quantum algorithms to simulate electronic structure properties of molecules on near-term noisy intermediate-s…
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…