2 papers
quant-ph2026
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…
quant-ph2025
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…