Imagen de Portada

A Flexible, Automated, and Basis-Set Insensitive Domain-Based Charge-Transfer Decomposition for Correlated Wavefunctions and its Application to Inter- and Intramolecular Cases

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Szczuczko, Lena, Szczuczko, Julia, Gałyńska, Marta, Boguslawski, Katharina
Formato:	Preprint
Publicado:	2026
Materias:	Chemical Physics
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

A Cross‐Platform Graphical User Interface Using Web Technologies: Simplifying the Setup for PyBEST Calculations
por: Lena Szczuczko, et al.
Publicado: (2025)

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)

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

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

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

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)

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

The relationship between structure and excited-state properties in polyanilines from geminal-based methods
por: Jahani, Seyedehdelaram, et al.
Publicado: (2023)

Localised and Delocalised Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals
por: Birgisson, Benedikt O., et al.
Publicado: (2025)

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

Application of Correlated-Wavefunction and Density-Functional Theories to Endofullerenes: A Cautionary Tale
por: Panchagnula, K., et al.
Publicado: (2025)

Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion-Pairing
por: Bian, Xuezhi, et al.
Publicado: (2026)

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

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)

Time Evolution of ML-MCTDH Wavefunctions I: Gauge Conditions, Basis Functions, and Singularities
por: Lindoy, Lachlan P., et al.
Publicado: (2021)

From Wavefunction Sign Structure to Static Correlation
por: Dubecký, Matúš
Publicado: (2025)

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

Ab Initio Investigation of Intramolecular Charge Transfer States in DMABN by Calculation of Excited State X-ray Absorption Spectra
por: Datar, Avdhoot, et al.
Publicado: (2023)

Singlet Geminal Wavefunctions
por: Johnson, Paul A., et al.
Publicado: (2024)

Time Evolution of ML-MCTDH Wavefunctions II: Application of the Projector Splitting Integrator
por: Lindoy, Lachlan P., et al.
Publicado: (2021)

On the Specialisation of Gaussian Basis Sets for Core-Dependent Properties
por: Ireland, Robbie T., et al.
Publicado: (2024)

Machine Learning Wavefunction
por: Battaglia, Stefano
Publicado: (2022)

The vDZP Basis Set Is Effective For Many Density Functionals
por: Wagen, Corin C., et al.
Publicado: (2024)

Excitonic and Charge-Transfer Contributions to Molecular Dimer Absorption: A Decomposition Approach Applied to a BPEA Dimer
por: Feskov, Serguei V., et al.
Publicado: (2026)

Understanding Discrepancies of Wavefunction Theories for Large Molecules
por: Schäfer, Tobias, et al.
Publicado: (2024)

Advancements in the Design and Development of Organic Fluorophores for the Excited State Intramolecular Proton Transfer Phenomenon
por: Gargi Mishra, et al.
Publicado: (2025)

Explicitly Correlated Gaussian Basis Approach to Periodic Systems
por: Varga, Kalman
Publicado: (2026)

Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis Sets
por: Surjuse, Kshitijkumar A., et al.
Publicado: (2025)

Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction
por: Hatch, Jeffrey P, et al.
Publicado: (2024)

Transferable Machine Learning Potential X-MACE for Excited States using Integrated DeepSets
por: Barrett, Rhyan, et al.
Publicado: (2025)

Impact and Interplay of Quantum Coherence and Dissipative Dynamics for Isotope Effects in Excited-State Intramolecular Proton Transfer
por: Dé, Brieuc Le, et al.
Publicado: (2025)

Exploiting Non-Abelian Point-Group Symmetry to Estimate the Exact Ground-State Correlation Energy of Benzene in a Polarized Split-Valence Triple-Zeta Basis Set
por: Greiner, Jonas, et al.
Publicado: (2024)

Stochastic Representation of Time-Evolving Neural Network-based Wavefunctions
por: Huang, Bizi, et al.
Publicado: (2025)

QMCTorch: Molecular Wavefunctions with Neural Components for Energy and Force Calculations
por: Renaud, Nicolas
Publicado: (2025)

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)

The Conundrum of Diffuse Basis Sets: A Blessing for Accuracy yet a Curse for Sparsity
por: Laqua, Henryk, et al.
Publicado: (2025)

Striking the Right Balance of Encoding Electron Correlation in the Hamiltonian and the Wavefunction Ansatz
por: Szenes, Kalman, et al.
Publicado: (2024)

Excited-State Intramolecular Proton Transfer and Competing Pathways in 3-Hydroxychromone: A Non-adiabatic Dynamics Study
por: Nardi, Alessandro Nicola, et al.
Publicado: (2026)

Femtosecond Core-Level Charge Transfer
por: Neville, Simon P., et al.
Publicado: (2024)