Quantum-centric simulation of hydrogen abstraction by sample-based quantum diagonalization and entanglement forging
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arXiv
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| Format: | Preprint |
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2025
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| author | Smith, Tyler Gujarati, Tanvi P. Motta, Mario Link, Ben Liepuoniute, Ieva Friedhoff, Triet Nishimura, Hiromichi Nguyen, Nam Williams, Kristen S. Moreno, Javier Robledo Johnson, Caleb Sung, Kevin J. Saki, Abdullah Ash Kagele, Marna |
| author_facet | Smith, Tyler Gujarati, Tanvi P. Motta, Mario Link, Ben Liepuoniute, Ieva Friedhoff, Triet Nishimura, Hiromichi Nguyen, Nam Williams, Kristen S. Moreno, Javier Robledo Johnson, Caleb Sung, Kevin J. Saki, Abdullah Ash Kagele, Marna |
| contents | The simulation of electronic systems is an anticipated application for quantum-centric computers, i.e. heterogeneous architectures where classical and quantum processing units operate in concert. An important application is the computation of radical chain reactions, including those responsible for the photodegradation of composite materials used in aerospace engineering. Here, we compute the activation energy and reaction energy for hydrogen abstraction from 2,2-diphenyldipropane, used as a minimal model for a step in a radical chain reaction. Calculations are performed using a superconducting quantum processor of the IBM Heron family and classical computing resources. To this end, we combine a qubit-reduction technique called entanglement forging (EF) with sample-based quantum diagonalization (SQD), a method that projects the Schrödinger equation into a subspace of configurations sampled from a quantum device. In conventional quantum simulations, a qubit represents a spin-orbital. In contrast, EF maps a qubit to a spatial orbital, reducing the required number of qubits by half. We provide a complete derivation and a detailed description of the combined EF and SQD approach, and we assess its accuracy across active spaces of varying sizes upto (39e,39o). |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_08229 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Quantum-centric simulation of hydrogen abstraction by sample-based quantum diagonalization and entanglement forging Smith, Tyler Gujarati, Tanvi P. Motta, Mario Link, Ben Liepuoniute, Ieva Friedhoff, Triet Nishimura, Hiromichi Nguyen, Nam Williams, Kristen S. Moreno, Javier Robledo Johnson, Caleb Sung, Kevin J. Saki, Abdullah Ash Kagele, Marna Quantum Physics The simulation of electronic systems is an anticipated application for quantum-centric computers, i.e. heterogeneous architectures where classical and quantum processing units operate in concert. An important application is the computation of radical chain reactions, including those responsible for the photodegradation of composite materials used in aerospace engineering. Here, we compute the activation energy and reaction energy for hydrogen abstraction from 2,2-diphenyldipropane, used as a minimal model for a step in a radical chain reaction. Calculations are performed using a superconducting quantum processor of the IBM Heron family and classical computing resources. To this end, we combine a qubit-reduction technique called entanglement forging (EF) with sample-based quantum diagonalization (SQD), a method that projects the Schrödinger equation into a subspace of configurations sampled from a quantum device. In conventional quantum simulations, a qubit represents a spin-orbital. In contrast, EF maps a qubit to a spatial orbital, reducing the required number of qubits by half. We provide a complete derivation and a detailed description of the combined EF and SQD approach, and we assess its accuracy across active spaces of varying sizes upto (39e,39o). |
| title | Quantum-centric simulation of hydrogen abstraction by sample-based quantum diagonalization and entanglement forging |
| topic | Quantum Physics |
| url | https://arxiv.org/abs/2508.08229 |