Cover Image

Extension of the CC($P$;$Q$) Formalism to the Electron Attachment and Ionization Potential Equation-of-Motion Coupled-Cluster Frameworks

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Gururangan, Karthik, Yuwono, Stephen H., DePrince III, A. Eugene, Piecuch, Piotr
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics Computational Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Extension of the CIPSI-Driven CC($P$;$Q$) Approach to Excited Electronic States
by: Priyadarsini, Swati S., et al.
Published: (2026)

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)

Extension of the Active-Orbital-Based and Adaptive CC($P$;$Q$) Approaches to Excited Electronic States: Application to Potential Cuts of Water
by: Gururangan, Karthik, et al.
Published: (2024)

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)

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)

The Singlet-Triplet Gap of Cyclobutadiene: The CIPSI-Driven CC($P$;$Q$) Study
by: Priyadarsini, Swati S., et al.
Published: (2024)

Reduced-Cost Four-Component Relativistic Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with 4-Hole--2-Particle Excitations and Three-Body Clusters
by: Mukhopadhyay, Tamoghna, et al.
Published: (2025)

Cavity Quantum Electrodynamics Ring Coupled Cluster and the Random Phase Approximation
by: DePrince III, A. Eugene, et al.
Published: (2026)

Time-Dependent Relativistic Two-Component Equation-of-Motion Coupled-Cluster for Open-Shell Systems: TD-EA/IP-EOMCC
by: Pathirage, P. D. Varuna S., et al.
Published: (2026)

Static Electric Dipole Polarizability and Hyperpolarizability Tensors from Mean-Field Cavity Quantum Electrodynamics Approaches
by: DePrince III, A. Eugene, et al.
Published: (2025)

Comparing Perturbative and Commutator-Rank-Based Truncation Schemes in Unitary Coupled-Cluster Theory
by: Phillips, Justin T., et al.
Published: (2025)

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)

Two-component relativistic equation-of-motion coupled cluster for electron ionization
by: Yuwono, Stephen H., et al.
Published: (2024)

The orientation dependence of cavity-modified chemistry
by: Liebenthal, Marcus D., et al.
Published: (2024)

Relativistic Core-Valence-Separated Molecular Mean-Field Exact-Two-Component Equation-of-Motion Coupled Cluster Theory: Applications to L-edge X-ray Absorption Spectroscopy
by: Banerjee, Samragni, et al.
Published: (2025)

Data-driven Refinement of Electronic Energies from Two-Electron Reduced-Density-Matrix Theory
by: Jones, Grier M., et al.
Published: (2023)

Automated Quantum Chemistry Code Generation with the p$^\dagger$q Package
by: Liebenthal, Marcus D., et al.
Published: (2025)

Near-frustration-free electronic structure Hamiltonian representations and lower bound certificates
by: Rubin, Nicholas C., et al.
Published: (2026)

Relativistic coupled cluster with completely renormalized and perturbative triples corrections
by: Yuwono, Stephen H., et al.
Published: (2024)

Challenges for variational reduced-density-matrix theory with three-particle N-representability conditions
by: Li, Run R., et al.
Published: (2021)

A Reduced Cost Two-component Relativistic Equation-of-Motion Coupled Cluster Method for Ionization Potential
by: Chamoli, Somesh, et al.
Published: (2025)

Addressing Strong Correlation by Approximate Coupled-Pair Methods with Active-Space and Full Treatments of Three-Body Clusters
by: Magoulas, Ilias, et al.
Published: (2021)

Numerically Exact Configuration Interaction at Quadrillion-Determinant Scale
by: Shayit, Agam, et al.
Published: (2025)

A Comparison of Relativistic Coupled Cluster and Equation of Motion Coupled Cluster Quadratic Response Theory
by: Yuan, Xiang, et al.
Published: (2025)

Inclusion of Three-body Correction to Relativistic Equation-of-Motion Coupled Cluster Method: The Application to Electron Detachment Problem
by: Thapa, Mrinal, et al.
Published: (2026)

Similarity Constrained CC2 for Efficient Coupled Cluster Nonadiabatic Dynamics
by: Stoll, Leo, et al.
Published: (2025)

Relativistic Embedded Equation-of-Motion Coupled-Cluster Approach to the Core-Ionized States of Actinides: A Case Study of Uranyl(VI) in Cs$_2$UO$_2$Cl$_4$
by: Misael, Wilken Aldair, et al.
Published: (2024)

Fast quantum simulation of electronic structure by spectrum amplification
by: Low, Guang Hao, et al.
Published: (2025)

Robust Tensor Hypercontraction of the Particle-Particle Ladder Term in Equation-of-Motion Coupled Cluster Theory
by: Datar, Avdhoot, et al.
Published: (2023)

Transition-Potential Coupled Cluster
by: Simons, Megan E., et al.
Published: (2020)

Frozen Natural Orbitals based Equation-of-motion coupled-cluster singles, doubles and triples for Ionized, Double-Ionized, Electron Attached and Two-Electron Attached states
by: Manisha, et al.
Published: (2025)

The approximate Coupled-Cluster methods CC2 and CC3 in a finite magnetic field
by: Kitsaras, Marios-Petros, et al.
Published: (2023)

Fault-tolerant quantum simulation of materials using Bloch orbitals
by: Rubin, Nicholas C., et al.
Published: (2023)

Dynamics of Dissociative Electron Attachment to Aliphatic Thiols
by: Das, Sukanta, et al.
Published: (2023)

Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory
by: Jiang, Andy, et al.
Published: (2022)

A Low Cost Relativistic Algebraic Diagrammatic Construction Method Based on Cholesky Decomposition and Frozen Natural Spinors for Electronic Ionization, Attachment and Excitation Energy Problem
by: Chakraborty, Sudipta, et al.
Published: (2025)

Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory
by: Yuan, Xiang, et al.
Published: (2023)

On the Functional Dependence of Transition-Potential Coupled Cluster
by: Delgado, Alexis A. A., et al.
Published: (2025)

Reduced-cost Relativistic Equation-of-Motion Coupled Cluster Method based on Frozen Natural Spinors: A State-Specific Approach
by: Mukhopadhyay, Tamoghna, et al.
Published: (2025)

Accelerating the Convergence of Higher-Order Coupled Cluster Methods II: Coupled Cluster $Λ$ Equations and Dynamic Damping
by: Matthews, Devin A.
Published: (2020)