Imagen de Portada

Boundary values for the charge transferred during an electronic transition: insights from matrix analysis

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Monino, Enzo, Morere, Jérémy, Etienne, Thibaud
Formato:	Preprint
Publicado:	2021
Materias:	Chemical Physics
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Auxiliary many-body wavefunctions for TDDFRT electronic excited states: Consequences for the representation of molecular electronic transitions
por: Morere, Jérémy, et al.
Publicado: (2021)

Dyck language and fermionic second quantization: I. Theory
por: Morere, Jérémy, et al.
Publicado: (2026)

Dyck language and fermionic second quantization: II. Applications
por: Morere, Jérémy, et al.
Publicado: (2026)

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

Why Projection-Based DMRG-in-DFT Cannot Be Exact, Even with the Exact Exchange-Correlation Functional
por: Monino, Enzo, et al.
Publicado: (2026)

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

Projection-based DMRG-in-DFT embedding corrected by non-additive exchange-correlation
por: Monino, Enzo, et al.
Publicado: (2025)

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

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

Alchemical insights into approximately quadratic energies of iso-electronic atoms
por: Krug, Simon León, et al.
Publicado: (2024)

Induced charges in a Thomas-Fermi metal: insights from molecular simulations
por: Nair, Swetha, et al.
Publicado: (2024)

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

Path-ordered linked product approximation to the global electronic overlap matrix
por: Xie, Yujuan, et al.
Publicado: (2025)

A symmetry-preserving and transferable representation for learning the Kohn-Sham density matrix
por: Zhang, Liwei, et al.
Publicado: (2025)

Theoretical study on charge transfer properties of triphenylamino-ethynyl Polycyclic Aromatic Hydrocarbon derivatives
por: Tong, Zhipeng, et al.
Publicado: (2025)

Orbital-optimized versus time-dependent density functional calculations of intramolecular charge transfer excited states
por: Selenius, Elli, et al.
Publicado: (2023)

Nonadiabatic rare events from transition-path sampling of MASH trajectories
por: Ghamari, Danial, et al.
Publicado: (2026)

Machine learning the two-electron reduced density matrix in molecules and condensed phases
por: B., Jessica A. Martinez, et al.
Publicado: (2026)

Broadband impulsive stimulated Raman spectroscopy reveals electronic state-specific vibronic coupling and vibrational coherence transfer through nonadiabatic electronic coupling
por: Kaur, Ramandeep, et al.
Publicado: (2026)

Correlated vibration-solvent and Duschinsky effects on electron transfer dynamics and optical spectroscopy
por: Zhu, Zi-Fan, et al.
Publicado: (2025)

Multiple charge transfer driven complex reaction dynamics: covalent bonding meets van der Waals interactions
por: Dong, Ruichao, et al.
Publicado: (2025)

Depth-resolved measurement of solvation entropy, interfacial transport and charge-transfer kinetics of practical lithium-ion batteries
por: Chalise, Divya, et al.
Publicado: (2024)

Simulating electronic coherences induced by conical intersections using MASH: Application to attosecond X-ray spectroscopy
por: Furlanetto, Daniele, et al.
Publicado: (2025)

Shannon and Rényi entropies of molecular densities: insights into extensivity and the incomplete description of electron correlation
por: Rodrigues, Diogo J. L., et al.
Publicado: (2026)

Optimal control on open quantum systems and application to non-Condon photo-induced electron transfer
por: Zhu, Zi-Fan, et al.
Publicado: (2025)

Anisotropy factor spectra for weakly allowed electronic transitions in chiral ketones
por: Kerber, Leon A., et al.
Publicado: (2024)

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

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

Benchmarking electronic-structure methods for the description of dark transitions in carbonyls at and beyond the Franck-Condon point
por: Bone, Jasmine, et al.
Publicado: (2025)

Elucidating the role of electron transfer in the photoluminescence of $\mathrm{MoS_{2}}$ quantum dots synthesized by fs-pulse ablation
por: Sahoo, Anubhab, et al.
Publicado: (2024)

Avoiding matrix exponentials for large transition rate matrices
por: Pessoa, Pedro, et al.
Publicado: (2023)

Temperature- and charge carrier density-dependent electronic response in methylammonium lead iodide
por: Park, Jiacheng Wang Jungmin, et al.
Publicado: (2025)

Time-dependent electron transfer and energy dissipation in condensed media
por: Arguelles, Elvis F., et al.
Publicado: (2023)

Coulombic control of charge transfer in luminescent radicals with long-lived quartet states
por: Matasovic, Lujo, et al.
Publicado: (2025)

Cavity-modified electronic interactions in molecular ensembles under vibrational strong coupling: Combined insights from cavity Born-Oppenheimer perturbation and ab initio wave function theories
por: Fischer, Eric W.
Publicado: (2024)

Force-free identification of minimum-energy pathways and transition states for stochastic electronic structure theories
por: Iyer, Gopal R., et al.
Publicado: (2024)

Microscopic origin of twist-dependent electron transfer rate in bilayer graphene
por: Escalante, Leonardo Coello, et al.
Publicado: (2024)

Surface charge pattern: impact on vibrational spectroscopy and physics of charged interfaces
por: Chen, Wanlin, et al.
Publicado: (2025)

All-optical coherent control of chiral electronic transitions for highly enantioselective photochemistry
por: Ordóñez, Andrés, et al.
Publicado: (2023)

Kinetic network in Milestoning: Clustering, reduction, and transition path analysis
por: Wang, Ru, et al.
Publicado: (2024)