Cover Image

A Reduced Cost Two-component Relativistic Equation-of-Motion Coupled Cluster Method for Ionization Potential

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Chamoli, Somesh, Nayak, Malaya K., Dutta, Achintya Kumar
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

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)

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

A Reduced Cost Four-Component Relativistic Unitary Coupled Cluster Method for Molecules
by: Majee, Kamal, et al.
Published: (2024)

A low-cost four-component relativistic equation of motion coupled cluster method based on frozen natural spinors: Theory, Implementation and Benchmark
by: Surjuse, Kshitijkumar, et al.
Published: (2022)

Frozen natural spinors for Cholesky decomposition based two-component relativistic coupled cluster method
by: Chamoli, Somesh, et al.
Published: (2024)

Analytic Calculation of Transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach
by: Mukhopadhyay, Tamoghna, et al.
Published: (2023)

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)

Relativistic Exact-Two-Component Core-Valence-Separated Algebraic Diagrammatic Construction Theory For Near L-edge X-ray Absorption Spectra
by: Chamoli, Somesh, et al.
Published: (2026)

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)

A Third-Order Relativistic Algebraic Diagrammatic Construction Method for Double Ionization Potentials: Theory, Implementation, and Benchmark
by: Mandal, Sujan, et al.
Published: (2025)

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)

A relativistic third-order algebraic diagrammatic construction theory for electron detachment, attachment and excitation problems
by: Chakraborty, Sudipta, et al.
Published: (2024)

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)

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)

Efficient Implementation of Relativistic Coupled Cluster Linear Response Theory in Combination with Perturbation Sensitive Natural Spinors and Cholesky Decomposition Treatment of Two-electron Integrals
by: Chakraborty, Sudipta, et al.
Published: (2026)

A perturbative triples correction to relativistic Quadratic Unitary Coupled Cluster Method: Theory, Implementation and Benchmarking
by: Majee, Kamal, 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)

A Perturbative Super-CI Approach for orbital optimization in Two-Component relativistic CASSCF
by: Guo, Yang, et al.
Published: (2026)

Extension of the CC($P$;$Q$) Formalism to the Electron Attachment and Ionization Potential Equation-of-Motion Coupled-Cluster Frameworks
by: Gururangan, Karthik, et al.
Published: (2025)

A reduced-cost two-component relativistic equation-of-motion coupled cluster method for the double electron attachment problem
by: Mandal, Sujan, et al.
Published: (2026)

Spin-free exact two-component linear response coupled cluster theory for estimation of frequency-dependent second-order property
by: Chakraborty, Sudipta, et al.
Published: (2024)

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

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)

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)

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

A low-cost four-component relativistic coupled cluster linear response theory based on perturbation sensitive natural spinors
by: Chakraborty, Sudipta, et al.
Published: (2025)

A reduced-cost third-order algebraic diagrammatic construction based on state-specific frozen natural orbitals: Application to the electron-attachment problem
by: Mukhopadhyay, Tamoghna, et al.
Published: (2025)

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)

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)

Relativistic equation-of-motion coupled-cluster theory analysis of black-body radiation shift in the clock transition of Zn I
by: Chamoli, Somesh, et al.
Published: (2023)

Reducing the Cost of Unitary Coupled Cluster via Active Space Partitioning
by: Vaish, Prateek, et al.
Published: (2026)

Electron Attachment Induced Shape Resonances in AT Base Pairs
by: Arora, Sneha, et al.
Published: (2026)

The Effect of Aqueous Medium on Nucleobase Shape Resonances: Insights from Microsolvation
by: Narayanan, Jishnu, et al.
Published: (2025)

Reference Energies for Non-Relativistic Core Ionization Potentials
by: Marie, Antoine, et al.
Published: (2026)

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

Impact of Amino Acid Environment on Electron Attachment to DNA: The Role of Zwitterionic Form
by: Gogoi, Ankita, et al.
Published: (2026)

Relativistic Exact Two-Component Coupled-Cluster Study of Molecular Sensitivity Factors for Nuclear Schiff Moments
by: Chen, Tianxiang, et al.
Published: (2024)

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)

Effect of Protein Environment on the Shape Resonances of RNA Nucleobases: Insights From a Model System
by: Arora, Sneha, et al.
Published: (2025)