Copertina

Reduced-Cost Four-Component Relativistic Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with 4-Hole--2-Particle Excitations and Three-Body Clusters

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Mukhopadhyay, Tamoghna, Mukherjee, Madhubani, Gururangan, Karthik, Piecuch, Piotr, Dutta, Achintya Kumar
Natura:	Preprint
Pubblicazione:	2025
Soggetti:	Chemical Physics
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Double Ionization Potential Equation-of-Motion Coupled-Cluster Approach with Full Inclusion of 4-Hole-2-Particle Excitations and Three-Body Clusters
di: Gururangan, Karthik, et al.
Pubblicazione: (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
di: Shen, Jun, et al.
Pubblicazione: (2026)

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

A relativistic third-order algebraic diagrammatic construction theory for electron detachment, attachment and excitation problems
di: Chakraborty, Sudipta, et al.
Pubblicazione: (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
di: Chakraborty, Sudipta, et al.
Pubblicazione: (2026)

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

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

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

On the Coupled Cluster Doubles Truncation Variety of Four Electrons
di: Faulstich, Fabian M., et al.
Pubblicazione: (2026)

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

A perturbative triples correction to relativistic Quadratic Unitary Coupled Cluster Method: Theory, Implementation and Benchmarking
di: Majee, Kamal, et al.
Pubblicazione: (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$_4$
di: Misael, Wilken Aldair, et al.
Pubblicazione: (2024)

Investor Sentiment and Market Movements: A Granger Causality Perspective
di: Mukherjee, Tamoghna
Pubblicazione: (2025)

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

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

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

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

Quantum Equation-of-Motion Method with Single, Double, and Triple Excitations
di: Zheng, Yuhan, et al.
Pubblicazione: (2024)

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

Frequency Dependent Polarizability for 1D Periodic Systems at Coupled Cluster with Single and Double Excitations Level
di: Caricato, Marco, et al.
Pubblicazione: (2025)

Optimized Designs for High-Efficiency Particle Sorting in Serpentine Microfluidic Channels
di: Karmakar, Sayan, et al.
Pubblicazione: (2025)

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

Excitation Energies from the Entanglement Coupled Cluster Model for Doublets
di: Folkestad, Sarai Dery, et al.
Pubblicazione: (2025)

Analytic Gradients of Approximate Coupled Cluster Methods with Quadruple Excitations
di: Matthews, Devin A.
Pubblicazione: (2020)

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