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physics.chem-ph2023★ 2 cited
A distributed multi-GPU ab initio density matrix renormalization group algorithm with applications to the P-cluster of nitrogenase
Chunyang Xiang, Weile Jia, Wei-Hai Fang +1
The presence of many degenerate orbitals makes polynuclear transition metal compounds such as iron-sulfur clusters in nitrogenase challenging for state-of-the-art quantum che…
quant-ph2023★ 4 cited
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…