12 papers
Impact of molecular orbital localization on quantum computational resources for Hamiltonian simulation: A benchmark study of hydrogen chain systems
Kenji Sugisaki, Yuhei Tachi, Masayoshi Terabe +1
We investigate how molecular orbitals used as the basis of wave function expansion and how operator coefficient-based and locality-based Hamiltonian truncation affects the computat…
Resource-efficient quantum-selected configuration interaction for molecular properties
Suprava Sahoo, Abdul Kalam, Kenji Sugisaki +2
The quantum-selected configuration interaction identifies important determinantal basis functions through real-time evolution of a reference wavefunction and diagonalizing the Hami…
Tensor-based phase difference estimation on time series analysis
Shu Kanno, Kenji Sugisaki, Rei Sakuma +3
We propose a phase-difference estimation algorithm based on the tensor-network circuit compression, leveraging time-evolution data to pursue scalability and higher accuracy on a qu…
Determining Molecular Ground State with Quantum Imaginary Time Evolution using Broken-Symmetry Wave Function
Pawan Sharma Poudel, Kenji Sugisaki, Michal Hajdušek +1
The Hartree-Fock (HF) wave function, commonly used for approximating molecular ground states, becomes nonideal in open shell systems due to the inherent multi-configurational natur…
Size-consistent implementation of Hamiltonian simulation-based quantum-selected configuration interaction method for the supramolecular approach
Kenji Sugisaki
The quantum-selected configuration interaction (QSCI) method is a promising approach for large-scale quantum chemical calculations on currently available quantum hardware. However,…
Supramolecular approach-based intermolecular interaction energy calculations using quantum phase estimation algorithm
Yuhei Tachi, Akihiko Arakawa, Taisei Osawa +2
Accurate computation of non-covalent, intermolecular interaction energies is important to understand various chemical phenomena, and quantum computers are anticipated to accelerate…