Strongly Contracted N-Electron Valence State Perturbation Theory Using
Reduced Density Matrices from a Quantum Computer
- URL: http://arxiv.org/abs/2210.05702v1
- Date: Tue, 11 Oct 2022 18:04:09 GMT
- Title: Strongly Contracted N-Electron Valence State Perturbation Theory Using
Reduced Density Matrices from a Quantum Computer
- Authors: Michal Krompiec, David Mu\~noz Ramo
- Abstract summary: We introduce QRDM-NEVPT2, a hybrid quantum-classical implementation of strongly-contracted N-electron Valence State $2nd$-order Perturbation Theory.
We demonstrate, for the first time, a hybrid quantum-classical multi-reference perturbation theory calculation, with the quantum part performed on a quantum computer.
- Score: 0.0
- License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
- Abstract: We introduce QRDM-NEVPT2: a hybrid quantum-classical implementation of
strongly-contracted N-electron Valence State $2^{nd}$-order Perturbation Theory
(SC-NEVPT2), in which the Complete Active Space Configuration Interaction
(CASCI) step, capturing static correlation effects, is replaced by a simulation
performed on a quantum computer. Subsequently, n-particle Reduced Density
Matrices (n-RDMs) measured on a quantum device are used directly in a classical
SC-NEVPT2 calculation, which recovers remaining dynamic electron correlation
effects approximately. We also discuss the use of the cumulant expansion to
approximate the whole 4-RDM matrix or only its zeros. In addition to noiseless
state-vector quantum simulations, we demonstrate, for the first time, a hybrid
quantum-classical multi-reference perturbation theory calculation, with the
quantum part performed on a quantum computer.
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