Generalized Unitary Coupled Cluster Wave functions for Quantum Computation 论文

详细信息

发表期刊/会议

Journal of Chemical Theory and Computation

发表日期

2018-11-28

发表年份

2018

摘要

(STO-3G), making additional comparisons to conventional coupled cluster methods. The results for ground states show that k-UpCCGSD offers a good trade-off between accuracy and cost, achieving chemical accuracy for lower cost of implementation on quantum computers than both UCCGSD and UCCSD. UCCGSD is also found to be more accurate than UCCSD but at a greater cost for implementation. Excited states are calculated with an orthogonally constrained variational quantum eigensolver approach. This is seen to generally yield less accurate energies than for the corresponding ground states. We demonstrate that using a specialized multideterminantal reference state constructed from classical linear response calculations allows these excited state energetics to be improved.