Self-consistent Quantum Linear Response with a Polarizable Embedding environment
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arXiv
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| Format: | Preprint |
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2024
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| author | Reinholdt, Peter Kjellgren, Erik Rosendahl Ziems, Karl Michael Coriani, Sonia Sauer, Stephan P. A. Kongsted, Jacob |
| author_facet | Reinholdt, Peter Kjellgren, Erik Rosendahl Ziems, Karl Michael Coriani, Sonia Sauer, Stephan P. A. Kongsted, Jacob |
| contents | Quantum computing presents a promising avenue for solving complex problems, particularly in quantum chemistry, where it could accelerate the computation of molecular properties and excited states. This work focuses on hybrid quantum-classical algorithms for near-term quantum devices, combining the quantum linear response (qLR) method with a polarizable embedding (PE) environment. We employ the self-consistent operator manifold of quantum linear response (q-sc-LR) on top of a unitary coupled cluster (UCC) wave function in combination with a Davidson solver. The latter removes the need to construct the entire electronic Hessian, improving computational efficiency when going towards larger molecules. We introduce a new superposition-state-based technique to compute Hessian-vector products and show that this approach is more resilient towards noise than our earlier gradient-based approach. We demonstrate the performance of the PE-UCCSD model on systems such as butadiene and para-nitroaniline in water and find that PE-UCCSD delivers comparable accuracy to classical PE-CCSD methods on such simple closed-shell systems. We also explore the challenges posed by hardware noise and propose simple error correction techniques to maintain accurate results on noisy quantum computers. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_03852 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Self-consistent Quantum Linear Response with a Polarizable Embedding environment Reinholdt, Peter Kjellgren, Erik Rosendahl Ziems, Karl Michael Coriani, Sonia Sauer, Stephan P. A. Kongsted, Jacob Chemical Physics Quantum computing presents a promising avenue for solving complex problems, particularly in quantum chemistry, where it could accelerate the computation of molecular properties and excited states. This work focuses on hybrid quantum-classical algorithms for near-term quantum devices, combining the quantum linear response (qLR) method with a polarizable embedding (PE) environment. We employ the self-consistent operator manifold of quantum linear response (q-sc-LR) on top of a unitary coupled cluster (UCC) wave function in combination with a Davidson solver. The latter removes the need to construct the entire electronic Hessian, improving computational efficiency when going towards larger molecules. We introduce a new superposition-state-based technique to compute Hessian-vector products and show that this approach is more resilient towards noise than our earlier gradient-based approach. We demonstrate the performance of the PE-UCCSD model on systems such as butadiene and para-nitroaniline in water and find that PE-UCCSD delivers comparable accuracy to classical PE-CCSD methods on such simple closed-shell systems. We also explore the challenges posed by hardware noise and propose simple error correction techniques to maintain accurate results on noisy quantum computers. |
| title | Self-consistent Quantum Linear Response with a Polarizable Embedding environment |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2411.03852 |