5 papers
CDFCI: High-Performance Parallel Software for Quantum Many-Body Eigenvalue Problems
Yuejia Zhang, Zhe Wang, Jianfeng Lu +1
CDFCI is a shared-memory parallel numerical program for computing low-lying eigenpairs of large-scale, non-relativistic fermionic Hamiltonians. The software is designed to handle a…
Landscape Analysis of Excited States Calculation over Quantum Computers
Hengzhun Chen, Yingzhou Li, Bichen Lu +1
The variational quantum eigensolver (VQE) is one of the most promising algorithms for low-lying eigenstates calculation on Noisy Intermediate-Scale Quantum (NISQ) computers. Specif…
State-Specific Orbital Optimization for Enhanced Excited-States Calculation on Quantum Computers
Guorui Zhu, Joel Bierman, Jianfeng Lu +1
We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum comput…
Quantum Circuit for Non-Unitary Linear Transformation of Basis Sets
Guorui Zhu, Joel Bierman, Jianfeng Lu +1
This paper introduces a novel approach to implementing non-unitary linear transformations of basis on quantum computational platforms, a significant leap beyond the conventional un…
Qubit Count Reduction by Orthogonally-Constrained Orbital Optimization for Variational Quantum Excited States Solvers
Joel Bierman, Yingzhou Li, Jianfeng Lu
We propose a state-averaged orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for use on near-term quantum computers.…