Saved in:
| Main Authors: | Szczuczko, Lena, Szczuczko, Julia, Gałyńska, Marta, Boguslawski, Katharina |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2605.14611 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
A Cross‐Platform Graphical User Interface Using Web Technologies: Simplifying the Setup for PyBEST Calculations
by: Lena Szczuczko, et al.
Published: (2025)
by: Lena Szczuczko, et al.
Published: (2025)
Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping on the $π$-Linker of Carbazole-Based Systems
by: Pandey, Ram Dhari, et al.
Published: (2025)
by: Pandey, Ram Dhari, et al.
Published: (2025)
Benchmarking ionization potentials from pCCD tailored coupled cluster models
by: Gałyńska, Marta, et al.
Published: (2024)
by: Gałyńska, Marta, et al.
Published: (2024)
Exploring electron affinities, LUMO energies, and band gaps with electron-pair theories
by: Gałyńska, Marta, et al.
Published: (2024)
by: Gałyńska, Marta, et al.
Published: (2024)
Changing the paradigm in f-containing cold molecules: the impact of spin-orbit coupling and f-d transitions on quasi-bound vibrational states
by: Gałyńska, Marta, et al.
Published: (2024)
by: Gałyńska, Marta, et al.
Published: (2024)
Delving into the Catalytic Mechanism of Molybdenum Cofactors: A Novel Coupled Cluster Study
by: Gałyńska, Marta, et al.
Published: (2024)
by: Gałyńska, Marta, et al.
Published: (2024)
EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States
by: Boguslawski, Katharina, et al.
Published: (2026)
by: Boguslawski, Katharina, et al.
Published: (2026)
Static Embedding with Pair Coupled Cluster Doubles Based Methods
by: Chakraborty, Rahul, et al.
Published: (2023)
by: Chakraborty, Rahul, et al.
Published: (2023)
The relationship between structure and excited-state properties in polyanilines from geminal-based methods
by: Jahani, Seyedehdelaram, et al.
Published: (2023)
by: Jahani, Seyedehdelaram, et al.
Published: (2023)
Localised and Delocalised Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals
by: Birgisson, Benedikt O., et al.
Published: (2025)
by: Birgisson, Benedikt O., et al.
Published: (2025)
Analytic Gradients and Geometry Optimization for Orbital-Optimized Pair Coupled Cluster Doubles
by: Behjou, Saman, et al.
Published: (2026)
by: Behjou, Saman, et al.
Published: (2026)
Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods
by: Jahani, Seyedehdelaram, et al.
Published: (2025)
by: Jahani, Seyedehdelaram, et al.
Published: (2025)
Efficient and reliable modeling of large $π$-electron systems with the Pariser--Parr--Pople Hamiltonian and pCCD-based methods
by: Karimi, Zahra, et al.
Published: (2025)
by: Karimi, Zahra, et al.
Published: (2025)
Application of Correlated-Wavefunction and Density-Functional Theories to Endofullerenes: A Cautionary Tale
by: Panchagnula, K., et al.
Published: (2025)
by: Panchagnula, K., et al.
Published: (2025)
Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion-Pairing
by: Bian, Xuezhi, et al.
Published: (2026)
by: Bian, Xuezhi, et al.
Published: (2026)
Time Evolution of ML-MCTDH Wavefunctions I: Gauge Conditions, Basis Functions, and Singularities
by: Lindoy, Lachlan P., et al.
Published: (2021)
by: Lindoy, Lachlan P., et al.
Published: (2021)
Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation
by: Chakraborty, Rahul, et al.
Published: (2024)
by: Chakraborty, Rahul, et al.
Published: (2024)
From Wavefunction Sign Structure to Static Correlation
by: Dubecký, Matúš
Published: (2025)
by: Dubecký, Matúš
Published: (2025)
Ab Initio Investigation of Intramolecular Charge Transfer States in DMABN by Calculation of Excited State X-ray Absorption Spectra
by: Datar, Avdhoot, et al.
Published: (2023)
by: Datar, Avdhoot, et al.
Published: (2023)
Singlet Geminal Wavefunctions
by: Johnson, Paul A., et al.
Published: (2024)
by: Johnson, Paul A., et al.
Published: (2024)
Time Evolution of ML-MCTDH Wavefunctions II: Application of the Projector Splitting Integrator
by: Lindoy, Lachlan P., et al.
Published: (2021)
by: Lindoy, Lachlan P., et al.
Published: (2021)
Machine Learning Wavefunction
by: Battaglia, Stefano
Published: (2022)
by: Battaglia, Stefano
Published: (2022)
On the Specialisation of Gaussian Basis Sets for Core-Dependent Properties
by: Ireland, Robbie T., et al.
Published: (2024)
by: Ireland, Robbie T., et al.
Published: (2024)
The vDZP Basis Set Is Effective For Many Density Functionals
by: Wagen, Corin C., et al.
Published: (2024)
by: Wagen, Corin C., et al.
Published: (2024)
Understanding Discrepancies of Wavefunction Theories for Large Molecules
by: Schäfer, Tobias, et al.
Published: (2024)
by: Schäfer, Tobias, et al.
Published: (2024)
Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture
by: Dobrowolska, Antonina, et al.
Published: (2026)
by: Dobrowolska, Antonina, et al.
Published: (2026)
Advancements in the Design and Development of Organic Fluorophores for the Excited State Intramolecular Proton Transfer Phenomenon
by: Gargi Mishra, et al.
Published: (2025)
by: Gargi Mishra, et al.
Published: (2025)
Excitonic and Charge-Transfer Contributions to Molecular Dimer Absorption: A Decomposition Approach Applied to a BPEA Dimer
by: Feskov, Serguei V., et al.
Published: (2026)
by: Feskov, Serguei V., et al.
Published: (2026)
Striking the Right Balance of Encoding Electron Correlation in the Hamiltonian and the Wavefunction Ansatz
by: Szenes, Kalman, et al.
Published: (2024)
by: Szenes, Kalman, et al.
Published: (2024)
Explicitly Correlated Gaussian Basis Approach to Periodic Systems
by: Varga, Kalman
Published: (2026)
by: Varga, Kalman
Published: (2026)
Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis Sets
by: Surjuse, Kshitijkumar A., et al.
Published: (2025)
by: Surjuse, Kshitijkumar A., et al.
Published: (2025)
Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction
by: Hatch, Jeffrey P, et al.
Published: (2024)
by: Hatch, Jeffrey P, et al.
Published: (2024)
Transferable Machine Learning Potential X-MACE for Excited States using Integrated DeepSets
by: Barrett, Rhyan, et al.
Published: (2025)
by: Barrett, Rhyan, et al.
Published: (2025)
Stochastic Representation of Time-Evolving Neural Network-based Wavefunctions
by: Huang, Bizi, et al.
Published: (2025)
by: Huang, Bizi, et al.
Published: (2025)
QMCTorch: Molecular Wavefunctions with Neural Components for Energy and Force Calculations
by: Renaud, Nicolas
Published: (2025)
by: Renaud, Nicolas
Published: (2025)
Impact and Interplay of Quantum Coherence and Dissipative Dynamics for Isotope Effects in Excited-State Intramolecular Proton Transfer
by: Dé, Brieuc Le, et al.
Published: (2025)
by: Dé, Brieuc Le, et al.
Published: (2025)
Quantum Simulations of Chemistry in First Quantization with any Basis Set
by: Georges, Timothy N., et al.
Published: (2024)
by: Georges, Timothy N., et al.
Published: (2024)
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
by: Greiner, Jonas, et al.
Published: (2024)
by: Greiner, Jonas, et al.
Published: (2024)
The Conundrum of Diffuse Basis Sets: A Blessing for Accuracy yet a Curse for Sparsity
by: Laqua, Henryk, et al.
Published: (2025)
by: Laqua, Henryk, et al.
Published: (2025)
Excited-State Intramolecular Proton Transfer and Competing Pathways in 3-Hydroxychromone: A Non-adiabatic Dynamics Study
by: Nardi, Alessandro Nicola, et al.
Published: (2026)
by: Nardi, Alessandro Nicola, et al.
Published: (2026)
Similar Items
-
A Cross‐Platform Graphical User Interface Using Web Technologies: Simplifying the Setup for PyBEST Calculations
by: Lena Szczuczko, et al.
Published: (2025) -
Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping on the $π$-Linker of Carbazole-Based Systems
by: Pandey, Ram Dhari, et al.
Published: (2025) -
Benchmarking ionization potentials from pCCD tailored coupled cluster models
by: Gałyńska, Marta, et al.
Published: (2024) -
Exploring electron affinities, LUMO energies, and band gaps with electron-pair theories
by: Gałyńska, Marta, et al.
Published: (2024) -
Changing the paradigm in f-containing cold molecules: the impact of spin-orbit coupling and f-d transitions on quasi-bound vibrational states
by: Gałyńska, Marta, et al.
Published: (2024)