Cover Image

A Third-Order Relativistic Algebraic Diagrammatic Construction Method for Double Ionization Potentials: Theory, Implementation, and Benchmark

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Mandal, Sujan, 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

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)

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)

A Reduced Cost Two-component Relativistic Equation-of-Motion Coupled Cluster Method for Ionization Potential
by: Chamoli, Somesh, 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)

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)

A perturbative triples correction to relativistic Quadratic Unitary Coupled Cluster Method: Theory, Implementation and Benchmarking
by: Majee, Kamal, et al.
Published: (2025)

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)

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)

Simulating Ionized States in Realistic Chemical Environments With Algebraic Diagrammatic Construction Theory and Polarizable Embedding
by: Serna, James D., et al.
Published: (2024)

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

Efficient Spin-Adapted Implementation of Multireference Algebraic Diagrammatic Construction Theory. I. Core-Ionized States and X-Ray Photoelectron Spectra
by: de Moura, Carlos E. V., et al.
Published: (2024)

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

Core-Ionized States and X-ray Photoelectron Spectra of Solids From Periodic Algebraic Diagrammatic Construction Theory
by: Ahmed, Abdelrahman M., et al.
Published: (2025)

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)

Do Water Molecules Always Stabilize Resonances? Microhydration Effects on Thymine Shape Resonances
by: Mandal, Sujan, et al.
Published: (2026)

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

Core-Excited States and X-Ray Absorption Spectra From Multireference Algebraic Diagrammatic Construction Theory
by: Mazin, Ilia M., et al.
Published: (2023)

Algebraic Diagrammatic Construction Theory of Charged Excitations With Consistent Treatment of Spin-Orbit Coupling and Dynamic Correlation
by: Majumder, Rajat, et al.
Published: (2024)

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

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 Two-component Double Ionization Potential Equation-of-Motion Coupled Cluster with the Dirac--Coulomb--Breit Hamiltonian
by: Li, Run R., et al.
Published: (2025)

Simulating Transient X-ray Photoelectron Spectra of Fe(CO)5 and Its Photodissociation Products With Multireference Algebraic Diagrammatic Construction Theory
by: Gaba, Nicholas P., et al.
Published: (2024)

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)

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)

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

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)

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

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)

Diagrammatic Simplification of Linearized Coupled Cluster Theory
by: Carter-Fenk, Kevin
Published: (2025)

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

Dissociative Single and Double Ionization of Pyridine
by: Mondal, Sitanath, et al.
Published: (2026)

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

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)

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

Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory(DFT): III. Inclusion of Relaxation and Application to LiH
by: Casida, Mark E, et al.
Published: (2026)

Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory
by: Fabbro, Gabriele, et al.
Published: (2025)

Ultrafast Nuclear Dynamics in Double-Core Ionized Water Molecules
by: Ismail, Iyas, et al.
Published: (2024)

The Effect of Base-Pairing on the Shape Resonances of Nucleobases
by: J, Jishnu Narayanan S, et al.
Published: (2026)