Accurate quantum-centric simulations of supramolecular interactions
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arXiv
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| Autores principales: | , , , , , , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866915030496182272 |
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| author | Kaliakin, Danil Shajan, Akhil Moreno, Javier Robledo Li, Zhen Mitra, Abhishek Motta, Mario Johnson, Caleb Saki, Abdullah Ash Das, Susanta Sitdikov, Iskandar Mezzacapo, Antonio Merz Jr, Kenneth M. |
| author_facet | Kaliakin, Danil Shajan, Akhil Moreno, Javier Robledo Li, Zhen Mitra, Abhishek Motta, Mario Johnson, Caleb Saki, Abdullah Ash Das, Susanta Sitdikov, Iskandar Mezzacapo, Antonio Merz Jr, Kenneth M. |
| contents | We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and methane dimers, featuring hydrophilic and hydrophobic interactions, respectively, with a sample-based quantum diagonalization (SQD) approach. Our simulations on quantum processors, using 27- and 36-qubit circuits, are in remarkable agreement with classical methods, deviating from complete active space configuration interaction (CASCI) and coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) within 1 kcal/mol in the equilibrium regions of the PES. Finally, we test the capacity limits of the quantum methods for capturing hydrophobic interactions with an experiment on 54 qubits. These results mark significant progress in the application of quantum computing to chemical problems, paving the way for more accurate modeling of noncovalent interactions in complex systems critical to the biological, chemical and pharmaceutical sciences. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_09209 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Accurate quantum-centric simulations of supramolecular interactions Kaliakin, Danil Shajan, Akhil Moreno, Javier Robledo Li, Zhen Mitra, Abhishek Motta, Mario Johnson, Caleb Saki, Abdullah Ash Das, Susanta Sitdikov, Iskandar Mezzacapo, Antonio Merz Jr, Kenneth M. Quantum Physics We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and methane dimers, featuring hydrophilic and hydrophobic interactions, respectively, with a sample-based quantum diagonalization (SQD) approach. Our simulations on quantum processors, using 27- and 36-qubit circuits, are in remarkable agreement with classical methods, deviating from complete active space configuration interaction (CASCI) and coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) within 1 kcal/mol in the equilibrium regions of the PES. Finally, we test the capacity limits of the quantum methods for capturing hydrophobic interactions with an experiment on 54 qubits. These results mark significant progress in the application of quantum computing to chemical problems, paving the way for more accurate modeling of noncovalent interactions in complex systems critical to the biological, chemical and pharmaceutical sciences. |
| title | Accurate quantum-centric simulations of supramolecular interactions |
| topic | Quantum Physics |
| url | https://arxiv.org/abs/2410.09209 |