Saved in:
| Main Authors: | Behjou, Saman, Brumboiu, Iulia Emilia, Boguslawski, Katharina |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2603.20419 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Static Embedding with Pair Coupled Cluster Doubles Based Methods
by: Chakraborty, Rahul, et al.
Published: (2023)
by: Chakraborty, Rahul, et al.
Published: (2023)
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)
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)
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)
Transition-Potential Coupled Cluster II: Optimization of the Core Orbital Occupation Number
by: Simons, Megan, et al.
Published: (2022)
by: Simons, Megan, et al.
Published: (2022)
Analytic Gradients of Approximate Coupled Cluster Methods with Quadruple Excitations
by: Matthews, Devin A.
Published: (2020)
by: Matthews, Devin A.
Published: (2020)
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)
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)
A Flexible, Automated, and Basis-Set Insensitive Domain-Based Charge-Transfer Decomposition for Correlated Wavefunctions and its Application to Inter- and Intramolecular Cases
by: Szczuczko, Lena, et al.
Published: (2026)
by: Szczuczko, Lena, 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)
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)
Orbital-Optimized Unitary Coupled Cluster for Indirect Nuclear Spin-Spin Coupling Constants within a Quantum Linear Response Framework
by: Fuglsbjerg, Juliane H., et al.
Published: (2025)
by: Fuglsbjerg, Juliane H., et al.
Published: (2025)
Orthogonally Constrained CASSCF Framework: Newton-Raphson Orbital Optimization and Nuclear Gradients
by: Delafosse, Loris, et al.
Published: (2026)
by: Delafosse, Loris, et al.
Published: (2026)
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)
Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations
by: Yao, Yi-Fan, et al.
Published: (2024)
by: Yao, Yi-Fan, et al.
Published: (2024)
Optimization of the Qubit Coupled Cluster Ansatz on classical computers
by: Ryabinkin, Ilya G., et al.
Published: (2025)
by: Ryabinkin, Ilya G., et al.
Published: (2025)
Efficient and Robust Parameter Optimization of the Unitary Coupled-Cluster Ansatz
by: Li, Weitang, et al.
Published: (2024)
by: Li, Weitang, et al.
Published: (2024)
Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
by: Hennefarth, Matthew R., et al.
Published: (2024)
by: Hennefarth, Matthew R., et al.
Published: (2024)
Measurement Reduction in Orbital-Optimized Variational Quantum Eigensolver via Orbital Compression
by: Tao, Yanxian, et al.
Published: (2026)
by: Tao, Yanxian, et al.
Published: (2026)
Sensitivity of Coupled Cluster Electronic Properties on the Reference Determinant: Can Kohn-Sham Orbitals Be More Beneficial than Hartree-Fock Orbitals?
by: Benedek, Zsolt, et al.
Published: (2021)
by: Benedek, Zsolt, et al.
Published: (2021)
Connections between Richardson-Gaudin States, Perfect-Pairing, and Pair Coupled-Cluster Theory
by: Johnson, Paul A., et al.
Published: (2025)
by: Johnson, Paul A., et al.
Published: (2025)
Coupled Cluster con MōLe: Molecular Orbital Learning for Neural Wavefunctions
by: Thiede, Luca, et al.
Published: (2026)
by: Thiede, Luca, et al.
Published: (2026)
Analytical Nuclear Gradients for the Multiconfigurational Self-Consistent Field Method Coupled with the Polarizable Fluctuating Charges Model
by: Mazza, Francesco, et al.
Published: (2025)
by: Mazza, Francesco, et al.
Published: (2025)
Algebraic Geometry for Spin-Adapted Coupled Cluster Theory
by: Faulstich, Fabian M., et al.
Published: (2026)
by: Faulstich, Fabian M., et al.
Published: (2026)
Definitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space
by: Upadhyay, Shiv, et al.
Published: (2026)
by: Upadhyay, Shiv, et al.
Published: (2026)
Chirality-Induced Orbital Selectivity through Linear-Orbital Coupling
by: Cho, Namgee, et al.
Published: (2025)
by: Cho, Namgee, et al.
Published: (2025)
Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States
by: Levi, Gianluca, et al.
Published: (2025)
by: Levi, Gianluca, et al.
Published: (2025)
Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration
by: Pu, Zhichen, et al.
Published: (2025)
by: Pu, Zhichen, et al.
Published: (2025)
Coupled-Cluster Imaginary-Time Evolution and the Coupled-Cluster Energy Variance
by: Ai, Yuhang, et al.
Published: (2026)
by: Ai, Yuhang, et al.
Published: (2026)
Efficient Implementation of the Random Phase Approximation with Domain-based Local Pair Natural Orbitals
by: Liang, Yu Hsuan, et al.
Published: (2024)
by: Liang, Yu Hsuan, et al.
Published: (2024)
Relativistic Two-component Double Ionization Potential Equation-of-Motion Coupled Cluster with the Dirac--Coulomb--Breit Hamiltonian
by: Li, Run R., et al.
Published: (2025)
by: Li, Run R., et al.
Published: (2025)
Unitary Coupled-Cluster based Self-Consistent Electron Propagator Theory for Electron-Detached and Electron-Attached States: A Quadratic Unitary Coupled-Cluster Singles and Doubles Method and Benchmark Calculations
by: Zhang, Yu, et al.
Published: (2025)
by: Zhang, Yu, et al.
Published: (2025)
A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method
by: Greiner, Jonas, et al.
Published: (2025)
by: Greiner, Jonas, et al.
Published: (2025)
Double Ionization Potential Equation-of-Motion Coupled-Cluster Approach with Full Inclusion of 4-Hole-2-Particle Excitations and Three-Body Clusters
by: Gururangan, Karthik, et al.
Published: (2024)
by: Gururangan, Karthik, et al.
Published: (2024)
Accurate and Fast Geometry Optimization with Time Estimation and Method Switching
by: Imamura, Satoshi, et al.
Published: (2024)
by: Imamura, Satoshi, et al.
Published: (2024)
Double Electron Attachment and Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with Full and Active-Space Treatments of 4-Particle-2-Hole and 4-Hole-2-Particle Excitations and Three-Body Clusters
by: Shen, Jun, et al.
Published: (2026)
by: Shen, Jun, et al.
Published: (2026)
Qubit Count Reduction by Orthogonally-Constrained Orbital Optimization for Variational Quantum Excited States Solvers
by: Bierman, Joel, et al.
Published: (2023)
by: Bierman, Joel, et al.
Published: (2023)
Similar Items
-
Static Embedding with Pair Coupled Cluster Doubles Based Methods
by: Chakraborty, Rahul, et al.
Published: (2023) -
Delving into the Catalytic Mechanism of Molybdenum Cofactors: A Novel Coupled Cluster Study
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) -
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)