Determination of Molecular Excited States via Symmetry Guided Subspace Search Variational Quantum Eigensolver

Dibyendu Mondal; Rahul Maitra

doi:10.1039/d5cp04998a

January 1, 2026Physical Chemistry Chemical Physics

Determination of Molecular Excited States via Symmetry Guided Subspace Search Variational Quantum Eigensolver

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Key Points

The aim is to enhance the accuracy of quantum simulations for photochemical reactions through advanced computational techniques.
Utilized a symmetry guided subspace search approach in quantum eigensolver.
Conducted ab initio computations for ground and excited electronic states.
Focused on modeling molecular excited states for improved accuracy.
Achieved substantial improvements in the accuracy of electronic state modeling.
Validated the effectiveness of the symmetry guided subspace search method in quantum computations.

Abstract

Quantitative simulations of photochemical reactions rely on highly accurate ab initio computations of the ground and excited electronic states. While substantial progress has been made in designing physically informed quantum...

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Mondal et al. (2026) studied this question.

synapsesocial.com/papers/69b4fc0eb39f7826a300cb67 https://doi.org/10.1039/d5cp04998a

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Determination of Molecular Excited States via Symmetry Guided Subspace Search Variational Quantum Eigensolver

Key Points

Abstract

Discussion

Cite This Study

Determination of Molecular Excited States via Symmetry Guided Subspace Search Variational Quantum Eigensolver

Key Points

Abstract

Discussion

Cite This Study

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