Variational quantum eigensolver for approximate diagonalization of downfolded Hamiltonians using generalized unitary coupled cluster ansatz

被引：17

作者：

Nicholas, P. Bauman ^{[1
]}

Chladek, Jaroslav ^{[2
,3
]}

Veis, Libor ^{[3
]}

Pittner, Jiri ^{[3
]}

Karol, Kowalski ^{[1
]}

机构：

[1] Pacif Northwest Natl Lab, Environm Mol Sci Lab, K8-91,POB 999, Richland, WA 99352 USA

[2] Tech Univ Prague, Fac Nucl Sci & Phys Engn, Rehova 7, CZ-11519 Prague, Czech Republic

[3] Acad Sci, Inst Phys Chem, Dolejskova 3, CZ-18223 Prague, Czech Republic

来源：

QUANTUM SCIENCE AND TECHNOLOGY | 2021年 / 6卷 / 03期

关键词：

quantum chemistry; variational quantum eigensolver; generalized unitary coupled clusters; down-folded Hamiltonians; double unitary coupled clusters; nitrogen dimer; EXACT WAVE-FUNCTION; ITERATIVE CONFIGURATION-INTERACTION; EXPONENTIAL OPERATORS; PERTURBATION-THEORY; EFFICIENT; DECOMPOSITION; ALGORITHMS; TENSOR;

D O I：

10.1088/2058-9565/abf602

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

In this paper, we discuss the utilization of variational quantum solver (VQE) and recently introduced generalized unitary coupled cluster (GUCC) formalism for the diagonalization of downfolded/effective Hamiltonians in active spaces. In addition to effective Hamiltonians defined by the downfolding of a subset of virtual orbitals we also consider their form defined by freezing core orbitals, which enables us to deal with larger systems. We also consider various solvers to identify solutions of the GUCC equations. We use N-2, H2O, and C2H4, as benchmark systems to illustrate the performance of the combined framework.

引用

页数：14

共 21 条

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