arXiv subjects

Marna Kagele

Publications and source records attributed to Marna Kagele.

2 recordsLinked to original sources

arXiv2026

Quantum-centric simulation of hydrogen abstraction by sample-based quantum diagonalization and entanglement forging

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).

quant-ph↗

arXiv2023

Quantum Computation of Reactions on Surfaces Using Local Embedding

Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a workflow to model the adsorption and reaction of molecules on surfaces using quantum computing algorithms. We develop and compare two local embedding methods for the systematic determination of active spaces. These methods are automated and based on the physics of molecule-surface interactions and yield systematically improvable active spaces. Furthermore, to reduce the quantum resources required for the simulation of the selected active spaces using quantum algorithms, we introduce a technique for exact and automated circuit simplification. This technique is applicable to a broad class of quantum circuits and critical to enable demonstration on near-term quantum devices. We apply the proposed combination of active-space selection and circuit simplification to the dissociation of water on a magnesium surface using classical simulators and quantum hardware. Our study identifies reactions of molecules on surfaces, in conjunction with the proposed algorithmic workflow, as a promising research direction in the field of quantum computing applied to materials science.

quant-ph↗