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What limits the accuracy of quantum chemistry simulations today?

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What limits the accuracy of quantum chemistry simulations today?

Asked on Nov 17, 2025

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The accuracy of quantum chemistry simulations is primarily limited by the noise and decoherence in quantum hardware, the precision of quantum gates, and the complexity of accurately modeling electron interactions in molecules. Quantum algorithms like the Variational Quantum Eigensolver (VQE) and Quantum Phase Estimation (QPE) are used in frameworks such as Qiskit and PennyLane to simulate molecular systems, but their performance is constrained by current hardware limitations and the need for error correction.

Example Concept: Quantum chemistry simulations rely on representing molecular systems using qubits and quantum gates to solve the electronic structure problem. The accuracy is affected by the fidelity of qubit operations, the depth of the quantum circuit, and the ability to mitigate errors through techniques like error correction and noise reduction. These factors determine how well the quantum algorithm can approximate the ground state energy of a molecule.

Additional Comment:

Quantum noise and decoherence reduce the fidelity of quantum operations, impacting simulation accuracy.
Gate precision and calibration are crucial for minimizing errors in quantum circuits.
Hybrid quantum-classical approaches, such as VQE, help manage computational complexity but require efficient classical optimization.
Advancements in error correction and noise mitigation are essential for improving simulation outcomes.

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What limits the accuracy of quantum chemistry simulations today?

Asked on Nov 17, 2025

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