2 papers
physics.chem-ph2025
Spin-adapted open-shell time-dependent density functional theory: towards a simple and accurate method for spin-flip-down excitations
Hewang Zhao, Zhendong Li
A major challenge in using spin-flip time-dependent density functional theory (SF-TD-DFT) for spin-flip-down excitations is the presence of spin contamination. While several improv…
quant-ph2023
Physics-Constrained Hardware-Efficient Ansatz on Quantum Computers that is Universal, Systematically Improvable, and Size-consistent
Xiaoxiao Xiao, Hewang Zhao, Jiajun Ren +2
Variational wavefunction ansätze are at the heart of solving quantum many-body problems in physics and chemistry. Previous designs of hardware-efficient ansatz (HEA) on quantum com…