Imagen de Portada

The relationship between structure and excited-state properties in polyanilines from geminal-based methods

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Jahani, Seyedehdelaram, Boguslawski, Katharina, Tecmer, Paweł
Formato:	Preprint
Publicado:	2023
Materias:	Chemical Physics
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods
por: Jahani, Seyedehdelaram, et al.
Publicado: (2025)

EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States
por: Boguslawski, Katharina, et al.
Publicado: (2026)

Efficient and reliable modeling of large $π$-electron systems with the Pariser--Parr--Pople Hamiltonian and pCCD-based methods
por: Karimi, Zahra, et al.
Publicado: (2025)

Exploring electron affinities, LUMO energies, and band gaps with electron-pair theories
por: Gałyńska, Marta, et al.
Publicado: (2024)

Static Embedding with Pair Coupled Cluster Doubles Based Methods
por: Chakraborty, Rahul, et al.
Publicado: (2023)

Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping on the $π$-Linker of Carbazole-Based Systems
por: Pandey, Ram Dhari, et al.
Publicado: (2025)

Changing the paradigm in f-containing cold molecules: the impact of spin-orbit coupling and f-d transitions on quasi-bound vibrational states
por: Gałyńska, Marta, et al.
Publicado: (2024)

Delving into the Catalytic Mechanism of Molybdenum Cofactors: A Novel Coupled Cluster Study
por: Gałyńska, Marta, et al.
Publicado: (2024)

Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD+S Approaches for the Efficient and Reliable Modeling of Excited state Properties
por: Ahmadkhani, Somayeh, et al.
Publicado: (2024)

Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation
por: Chakraborty, Rahul, et al.
Publicado: (2024)

Frozen density embedding with pCCD electron densities
por: Chakraborty, Rahul, et al.
Publicado: (2026)

Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture
por: Dobrowolska, Antonina, et al.
Publicado: (2026)

Benchmarking ionization potentials from pCCD tailored coupled cluster models
por: Gałyńska, Marta, et al.
Publicado: (2024)

Analytic Gradients and Geometry Optimization for Orbital-Optimized Pair Coupled Cluster Doubles
por: Behjou, Saman, et al.
Publicado: (2026)

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

A Flexible, Automated, and Basis-Set Insensitive Domain-Based Charge-Transfer Decomposition for Correlated Wavefunctions and its Application to Inter- and Intramolecular Cases
por: Szczuczko, Lena, et al.
Publicado: (2026)

Frontier Orbital Engineering in Heteroatom-Doped Prototypical Organic Dyes for Dye-Sensitized Solar Cells
por: Singh, Aditi, et al.
Publicado: (2026)

On the generalized eigenvalue problem in subspace-based excited state methods for quantum computers
por: Kwao, Prince Frederick, et al.
Publicado: (2025)

Configuration interaction extension of AGP for incorporating inter-geminal correlations
por: Kawasaki, Airi, et al.
Publicado: (2026)

Shadow excited state molecular dynamics with the \DeltaSCF method
por: Fajen, O. Jonathan, et al.
Publicado: (2025)

Low-rank decomposition on the antisymmetric product of geminals for strongly correlated electrons
por: Kawasaki, Airi, et al.
Publicado: (2024)

A reduced cost equation of motion coupled cluster method for excited states based on state-specific natural orbitals: Theory, Implementation, Benchmark
por: Manna, Amrita, et al.
Publicado: (2025)

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

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

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

Theoretical study on the core-excited states of the allyl using CVS-icMRCISD method
por: Song, Qi, et al.
Publicado: (2024)

Quantitative agreement between experiment and theory for Vibrational Circular Dichroism enhanced by electronically excited states
por: Sapova, Mariia, et al.
Publicado: (2025)

An excitation matched local correlation approach to excited state specific perturbation theory
por: Clune, Rachel, et al.
Publicado: (2025)

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

FMO-LC-TDDFTB method for excited states of large molecular assemblies in the strong light-matter coupling regime
por: Einsele, Richard, et al.
Publicado: (2024)

Optimizing excited states in quantum Monte Carlo: A reassessment of double excitations
por: Shepard, Stuart, et al.
Publicado: (2025)

Nonlinear order separation in two-dimensional electronic spectroscopy quantifies properties of higher-excited states
por: Mayershofer, Katja, et al.
Publicado: (2026)

Accurate core-excited states via inclusion of core triple excitations in similarity-transformed EOM theory
por: Simons, Megan, et al.
Publicado: (2022)

Relativistic unitary coupled cluster method for ground-state molecular properties
por: Majee, Kamal, et al.
Publicado: (2025)

Generalized coupled cluster theory for ground and excited state intersections
por: Rossi, Federico, et al.
Publicado: (2024)

An improved penalty-based excited-state variational Monte Carlo approach with deep-learning ansatzes
por: Szabó, P. Bernát, et al.
Publicado: (2024)

Precision Franck-Condon spectroscopy from highly-excited vibrational states
por: Pannir-Sivajothi, Sindhana, et al.
Publicado: (2024)

Dissipative quantum algorithms for excited-state quantum chemistry
por: Li, Hao-En, et al.
Publicado: (2025)

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

Non-adiabatic electronic relaxation of tetracene from its brightest singlet excited state
por: Scognamiglio, Audrey, et al.
Publicado: (2024)