ArticleJournal of chemical theory and computation2022
Energy Landscape of State-Specific Electronic Structure Theory.
Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Leveraging Configuration Interaction Singles for Qualitative Descriptions of Ground and Excited States: State-Averaging, Linear-Response, and Spin-Projection.Journal of chemical theory and computation · 2026Article
- Freeze-and-Release Direct Optimization Method for Variational Calculations of Excited Electronic States.Journal of chemical theory and computation · 2026Article
- Geometric Direct Minimization for Low-Spin Restricted Open-Shell Hartree-Fock Theory.Journal of chemical theory and computation · 2025Article
- Effect of Exact Exchange on the Energy Landscape in Self-Consistent Field Theory.Journal of chemical theory and computation · 2025Article
- Excited State-Specific CASSCF Theory for the Torsion of Ethylene.Journal of chemical theory and computation · 2024Article
- State-Specific Coupled-Cluster Methods for Excited States.Journal of chemical theory and computation · 2024Article
- Article
- Excited States, Symmetry Breaking, and Unphysical Solutions in State-Specific CASSCF Theory.The journal of physical chemistry. A · 2023Article
- State-Specific Configuration Interaction for Excited States.Journal of chemical theory and computation · 2023Article
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1 author.
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Abstract
State-specific approximations can provide a more accurate representation of challenging electronic excitations by enabling relaxation of the electron density. While state-specific wave functions are known to be local minima or saddle points of the approximate energy, the global structure of the exact electronic energy remains largely unexplored. In this contribution, a geometric perspective on the exact electronic energy landscape is introduced. On the exact energy landscape, ground and excited states form stationary points constrained to the surface of a hypersphere, and the corresponding Hessian index increases at each excitation level. The connectivity between exact stationary points is investigated, and the square-magnitude of the exact energy gradient is shown to be directly proportional to the Hamiltonian variance. The minimal basis Hartree-Fock and excited-state mean-field representations of singlet H
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