Leveraging configuration interaction singles for qualitative descriptions of ground and excited states: state-averaging, linear-response, and spin-projection
Fuente:
arXiv
Saved in:
| Main Authors: | Tsuchimochi, Takashi, Mokhtar, Benjamin |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Double Configuration Interaction Singles: Scalable and size-intensive approach for orbital relaxation in excited states and bond-dissociation
by: Tsuchimochi, Takashi
Published: (2024)
by: Tsuchimochi, Takashi
Published: (2024)
Classically Driven Hybrid Quantum Algorithms with Sequential Givens Rotations for Reduced Measurement Cost
by: Mokhtar, Benjamin, et al.
Published: (2026)
by: Mokhtar, Benjamin, et al.
Published: (2026)
Analytical Nuclear Gradients for State-Averaged Configuration Interaction Singles Variants: Application to Conical Intersections
by: Tsuchimochi, Takashi
Published: (2026)
by: Tsuchimochi, Takashi
Published: (2026)
TD$Δ$SCF: Time-Dependent Density Functional Theory with a Non-Aufbau Reference for near-degenerate states
by: Shibasaki, Shuto, et al.
Published: (2026)
by: Shibasaki, Shuto, et al.
Published: (2026)
Multistate iterative qubit coupled cluster (MS-iQCC): a quantum-inspired, state-averaged approach to ground- and excited-state energies
by: Lang, Robert A., et al.
Published: (2025)
by: Lang, Robert A., et al.
Published: (2025)
Exact static linear response of excited states from ensemble density functional theory
by: Dupuy, Lucien, et al.
Published: (2025)
by: Dupuy, Lucien, et al.
Published: (2025)
Generalized coupled cluster theory for ground and excited state intersections
by: Rossi, Federico, et al.
Published: (2024)
by: Rossi, Federico, et al.
Published: (2024)
Coupled-cluster theory for the ground state and for excitations
by: Grüneis, Andreas, et al.
Published: (2024)
by: Grüneis, Andreas, et al.
Published: (2024)
Selected non-orthogonal configuration interaction with compressed single and double excitations
by: Sun, Chong, et al.
Published: (2024)
by: Sun, Chong, et al.
Published: (2024)
Quantum-selected configuration interaction with time-evolved state
by: Mikkelsen, Mathias, et al.
Published: (2024)
by: Mikkelsen, Mathias, et al.
Published: (2024)
Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals
by: Janesko, Benjamin G.
Published: (2025)
by: Janesko, Benjamin G.
Published: (2025)
CaF+CaF interactions in the ground and excited electronic states: implications for collisional losses
by: Sardar, Dibyendu, et al.
Published: (2025)
by: Sardar, Dibyendu, et al.
Published: (2025)
Generalization of one-center non orthogonal configuration interaction singles to open shell singlet reference states: Theory and application to valence-core pump-probe states in acetylacetone
by: Arias-Martinez, Juan E., et al.
Published: (2023)
by: Arias-Martinez, Juan E., et al.
Published: (2023)
Interactions and cold collisions of AlF in the ground and excited electronic states with He
by: Ganesan-Santhi, Sangami, et al.
Published: (2024)
by: Ganesan-Santhi, Sangami, et al.
Published: (2024)
The role of electronic excited states in the spin-lattice relaxation of spin-1/2 molecules
by: Mariano, Lorenzo A., et al.
Published: (2024)
by: Mariano, Lorenzo A., et al.
Published: (2024)
Local density approximation for excited states
by: Gould, Tim, et al.
Published: (2023)
by: Gould, Tim, et al.
Published: (2023)
Theoretical study on excited states of ICl+ molecular ion considering spin-orbit coupling
by: Li, Rui, et al.
Published: (2025)
by: Li, Rui, et al.
Published: (2025)
Open-source implementation of the anti-Hermitian contracted Schrödinger equation for electronic ground and excited states
by: Gibney, Daniel, et al.
Published: (2026)
by: Gibney, Daniel, et al.
Published: (2026)
Determining minimum energy conical intersections by enveloping the seam: exploring ground and excited state intersections in coupled cluster theory
by: Angelico, Sara, et al.
Published: (2024)
by: Angelico, Sara, et al.
Published: (2024)
Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations
by: Bogo, Nicola, et al.
Published: (2024)
by: Bogo, Nicola, et al.
Published: (2024)
An excitation matched local correlation approach to excited state specific perturbation theory
by: Clune, Rachel, et al.
Published: (2025)
by: Clune, Rachel, et al.
Published: (2025)
Accurate prediction of inverted singlet-triplet excited states using self-consistent spin-opposite perturbation theory
by: Tran, Nhan Tri, et al.
Published: (2026)
by: Tran, Nhan Tri, et al.
Published: (2026)
Configuration-interaction calculations with density-functional theory molecular orbitals for modeling valence- and core-excited states in molecules
by: Visentin, Giorgio, et al.
Published: (2025)
by: Visentin, Giorgio, et al.
Published: (2025)
Optimizing excited states in quantum Monte Carlo: A reassessment of double excitations
by: Shepard, Stuart, et al.
Published: (2025)
by: Shepard, Stuart, et al.
Published: (2025)
State-specific density functionals for excited states from ensembles
by: Gould, Tim, et al.
Published: (2024)
by: Gould, Tim, et al.
Published: (2024)
Shadow excited state molecular dynamics with the \DeltaSCF method
by: Fajen, O. Jonathan, et al.
Published: (2025)
by: Fajen, O. Jonathan, et al.
Published: (2025)
Dissipative quantum algorithms for excited-state quantum chemistry
by: Li, Hao-En, et al.
Published: (2025)
by: Li, Hao-En, et al.
Published: (2025)
Accurate core-excited states via inclusion of core triple excitations in similarity-transformed EOM theory
by: Simons, Megan, et al.
Published: (2022)
by: Simons, Megan, et al.
Published: (2022)
Assessing excited-state geometry optimization strategies for adiabatic photophysical energies
by: Bera, Amrita, et al.
Published: (2026)
by: Bera, Amrita, et al.
Published: (2026)
Stationary conditions for excited states: the surprising impact of density-driven correlations
by: Gould, Tim
Published: (2024)
by: Gould, Tim
Published: (2024)
Nuclear-electronic orbital second-order coupled cluster for excited states
by: Fetherolf, Jonathan H., et al.
Published: (2025)
by: Fetherolf, Jonathan H., et al.
Published: (2025)
Direct unconstrained optimization of excited states in density functional theory
by: Pham, Hanh D. M., et al.
Published: (2025)
by: Pham, Hanh D. M., et al.
Published: (2025)
Energy of a many-electron system in an ensemble ground-state, versus electron number and spin: piecewise-linearity and flat plane condition generalized
by: Goshen, Yuli, et al.
Published: (2023)
by: Goshen, Yuli, et al.
Published: (2023)
First principles simulation of the collective rovibronic ground state in a cavity
by: Krupp, Niclas, et al.
Published: (2025)
by: Krupp, Niclas, et al.
Published: (2025)
Relativistic unitary coupled cluster method for ground-state molecular properties
by: Majee, Kamal, et al.
Published: (2025)
by: Majee, Kamal, et al.
Published: (2025)
Nonadiabatic excited-state dynamics and energy gradients in the framework of FMO-LC-TDDFTB
by: Einsele, Richard, et al.
Published: (2024)
by: Einsele, Richard, et al.
Published: (2024)
Transformation-free generation of a quasi-diabatic representation from the state-average orbital-optimized variational quantum eigensolver
by: Illésová, Silvie, et al.
Published: (2025)
by: Illésová, Silvie, et al.
Published: (2025)
Transferable excited-state dynamics enable screening of fluorescent protein chromophores
by: Barrett, Rhyan, et al.
Published: (2026)
by: Barrett, Rhyan, et al.
Published: (2026)
Precision Franck-Condon spectroscopy from highly-excited vibrational states
by: Pannir-Sivajothi, Sindhana, et al.
Published: (2024)
by: Pannir-Sivajothi, Sindhana, et al.
Published: (2024)
Computing excited states of molecules using normalizing flows
by: Saleh, Yahya, et al.
Published: (2023)
by: Saleh, Yahya, et al.
Published: (2023)
Similar Items
-
Double Configuration Interaction Singles: Scalable and size-intensive approach for orbital relaxation in excited states and bond-dissociation
by: Tsuchimochi, Takashi
Published: (2024) -
Classically Driven Hybrid Quantum Algorithms with Sequential Givens Rotations for Reduced Measurement Cost
by: Mokhtar, Benjamin, et al.
Published: (2026) -
Analytical Nuclear Gradients for State-Averaged Configuration Interaction Singles Variants: Application to Conical Intersections
by: Tsuchimochi, Takashi
Published: (2026) -
TD$Δ$SCF: Time-Dependent Density Functional Theory with a Non-Aufbau Reference for near-degenerate states
by: Shibasaki, Shuto, et al.
Published: (2026) -
Multistate iterative qubit coupled cluster (MS-iQCC): a quantum-inspired, state-averaged approach to ground- and excited-state energies
by: Lang, Robert A., et al.
Published: (2025)