Cover Image

Orbital-optimized versus time-dependent density functional calculations of intramolecular charge transfer excited states

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Selenius, Elli, Sigurdarson, Alec Elías, Schmerwitz, Yorick L. A., Levi, Gianluca
Format:	Preprint
Published:	2023
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Freeze-and-release direct optimization method for variational calculations of excited electronic states
by: Schmerwitz, Yorick L. A., et al.
Published: (2025)

Saddle Point Search Algorithms for Variational Density Functional Calculations of Excited Electronic States with Self-Interaction Correction
by: Schmerwitz, Yorick Leonard Adrian, et al.
Published: (2024)

Natural-Orbital-Based Neural Network Configuration Interaction
by: Thirion, Louis, et al.
Published: (2025)

Valence and Rydberg excited state bond dissociation curves of CO2 from orbital-optimized density functional calculations
by: Barreiro-Lage, Darío, et al.
Published: (2026)

Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States
by: Levi, Gianluca, et al.
Published: (2025)

Effect of different substituted groups on excited state intramolecular proton transfer of BOHMB
by: Yaodong Song, et al.
Published: (2024)

A Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure
by: Schmerwitz, Yorick L. A., et al.
Published: (2024)

Fine Tuning of the Rotational Rate of Light-Driven, Second Generation Molecular Motors by Fluorine Substitutions
by: Tambovtsev, Ivan, et al.
Published: (2024)

An improved guess for the variational calculation of charge-transfer excitations in large systems
by: Bogo, Nicola, et al.
Published: (2025)

Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations
by: Bogo, Nicola, et al.
Published: (2024)

Investigation of excited‐state intramolecular proton transfer (ESIPT) properties in dye compounds with 2‐(2′‐hydroxybenzofuran)benzoxazole (HBBO) core structure
by: Ao Gao, et al.
Published: (2025)

Direct unconstrained optimization of excited states in density functional theory
by: Pham, Hanh D. M., et al.
Published: (2025)

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)

Core excitations of uranyl in Cs$_{2}$UO$_{2}$Cl$_{4}$ from relativistic embedded damped-response time-dependent density functional theory calculations
by: Misael, Wilken Aldair, et al.
Published: (2023)

State-specific density functionals for excited states from ensembles
by: Gould, Tim, et al.
Published: (2024)

Harnessing dressed time-dependent density functional theory for the non-perturbative regime: Electron dynamics with double excitations
by: Ray, Dhyey, et al.
Published: (2025)

Decoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution
by: Birgisson, Benedikt O, et al.
Published: (2025)

Constraint-aware functional cloning for stable and transferable machine-learned density functional theory
by: Navarro-Rodríguez, Sara, et al.
Published: (2026)

Local density approximation for excited states
by: Gould, Tim, et al.
Published: (2023)

Diabatic states of charge transfer with constrained charge equilibration
by: Kundu, Sohang, et al.
Published: (2024)

Exact static linear response of excited states from ensemble density functional theory
by: Dupuy, Lucien, et al.
Published: (2025)

An orthogonal electronic state view on charge delocalization and transfer
by: Folkestad, Sarai Dery, et al.
Published: (2025)

Attaining high accuracy for charge-transfer excitations in non-covalent complexes at second-order perturbation cost: the importance of state-specific self-consistency
by: Tran, Nhan Tri, et al.
Published: (2024)

Spin-adapted open-shell time-dependent density functional theory: towards a simple and accurate method for spin-flip-down excitations
by: Zhao, Hewang, et al.
Published: (2025)

Ensemble density functional theory of excited states: Exact N-centered formalism and practical opportunities
by: Dupuy, Lucien, et al.
Published: (2026)

Review of the foundations of time-dependent density-functional theory (TDDFT)
by: Schirmer, Jochen
Published: (2024)

Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: absorption spectra and spatial descriptors
by: Graml, Maximilian, et al.
Published: (2025)

An effective bath state approach to model infrared spectroscopy and intramolecular dynamics in complex molecules
by: Attal, Loïse, et al.
Published: (2025)

Theoretical study of the excitation function in the CN + C2H6 hydrogen transfer reaction. Effect of vibrational excitation
by: Espinosa-Garcia, Joaquin, et al.
Published: (2024)

Modulation of excited state intramolecular proton transfer and intramolecular charge transfer pathways of symmetrical azines through micellar medium
by: Ramalingam Suhasini, et al.
Published: (2024)

Assessing excited-state geometry optimization strategies for adiabatic photophysical energies
by: Bera, Amrita, et al.
Published: (2026)

Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation
by: Vijay, Sudarshan, et al.
Published: (2025)

Stationary conditions for excited states: the surprising impact of density-driven correlations
by: Gould, Tim
Published: (2024)

Time Dependent Density Functional Theory calculations of the optical properties of charge-transfer complexes
by: Ramanjanappa, Satwik, et al.
Published: (2024)

Gaussian basis sets for all-electron excited-state calculations of large molecules
by: Pasquier, Rémi, et al.
Published: (2025)

Quantum effects of Coulomb explosion simulations revealed by time-dependent density-functional theory
by: Taylor, Samuel S., et al.
Published: (2024)

Charged excitations made neutral: N-centered ensemble density functional theory of Fukui functions
by: Dupuy, Lucien, et al.
Published: (2026)

Range separation of the interaction potential in intermolecular and intramolecular symmetry-adapted perturbation theory
by: Luu, Du, et al.
Published: (2024)

Folded Spectrum VQE : A quantum computing method for the calculation of molecular excited states
by: Tazi, Lila Cadi, et al.
Published: (2023)

Nonadiabatic couplings drive ultrafast, mode-selective intramolecular vibrational energy redistribution in flavins
by: Timmer, Daniel, et al.
Published: (2026)