Buchumschlag

Analytic Calculation of Transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach

Fuente: arXiv

Gespeichert in:

Bibliographische Detailangaben
Hauptverfasser:	Mukhopadhyay, Tamoghna, Chakraborty, Sudipta, Chamoli, Somesh, Nayak, Malaya K., Dutta, Achintya Kumar
Format:	Preprint
Veröffentlicht:	2023
Schlagworte:	Chemical Physics
Online-Zugang:	Acceder al recurso
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Ähnliche Einträge

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Two-component relativistic equation-of-motion coupled cluster for electron ionization
von: Yuwono, Stephen H., et al.
Veröffentlicht: (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
von: Chakraborty, Sudipta, et al.
Veröffentlicht: (2026)

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

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

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

Analytic gradients for equation-of-motion coupled cluster with single, double, and perturbative triple excitations
von: Zhao, Tingting, et al.
Veröffentlicht: (2024)

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

A comprehensive theory for relativistic polaritonic chemistry: a four components ab initio treatment of molecular systems coupled to quantum fields
von: Thiam, Guillaume, et al.
Veröffentlicht: (2024)

The exchange-correlation dipole moment dispersion method
von: Bryenton, Kyle R, et al.
Veröffentlicht: (2025)

Equation-of-motion internally contracted multireference unitary coupled-cluster theory
von: Li, Shuhang, et al.
Veröffentlicht: (2025)

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

On the rank-reduced relativistic coupled cluster method
von: Oleynichenko, Alexander V., et al.
Veröffentlicht: (2025)

Double Ionization Potential Equation-of-Motion Coupled-Cluster Approach with Full Inclusion of 4-Hole-2-Particle Excitations and Three-Body Clusters
von: Gururangan, Karthik, et al.
Veröffentlicht: (2024)

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

Polynomial approaches in improving accuracy of probability distribution estimation using the method of moments
von: Meltem Turan, et al.
Veröffentlicht: (2024)

Rank-reduced equation-of-motion coupled cluster formalism with full inclusion of triple excitations
von: Michalak, Piotr, et al.
Veröffentlicht: (2025)

Analytical Calculation of Viscosity in Rouse Networks Below Gelation Transition
von: Lyu, Bohan, et al.
Veröffentlicht: (2025)

What is the diatomic molecule with the largest dipole moment?
von: Elhalawani, Ahmed, et al.
Veröffentlicht: (2025)

Analytical evaluation of ground state gradients in quantum electrodynamics coupled cluster theory
von: Lexander, Marcus Takvam, et al.
Veröffentlicht: (2024)

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

Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions
von: Peng, Bo, et al.
Veröffentlicht: (2024)

Extending the Tavis-Cummings model for molecular ensembles -- Exploring the effects of dipole self energies and static dipole moments
von: Borges, Lucas, et al.
Veröffentlicht: (2024)

Moments-based quantum computation of the electric dipole moment of molecular systems
von: Jones, Michael A., et al.
Veröffentlicht: (2025)

Accurate determination of excitation energy: An equation-of-motion approach over a bi-exponential Coupled Cluster theory
von: Chakraborty, Anish, et al.
Veröffentlicht: (2023)

Rank-reduced equation-of-motion coupled cluster triples: an accurate and affordable way of calculating electronic excitation energies
von: Michalak, Piotr, et al.
Veröffentlicht: (2024)