Accurate determination of excitation energy: An equation-of-motion approach over a bi-exponential Coupled Cluster theory
Fuente:
arXiv
Guardado en:
| Autores principales: | Chakraborty, Anish, Samanta, Pradipta Kumar, Maitra, Rahul |
|---|---|
| Formato: | Preprint |
| Publicado: |
2023
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Exciting DeePMD: Learning excited state energies, forces, and non-adiabatic couplings
por: Dupuy, Lucien, et al.
Publicado: (2024)
por: Dupuy, Lucien, et al.
Publicado: (2024)
Accurate prediction of K-edge excitation energies using state-specific self-consistent perturbation theory
por: Tran, Lan Nguyen
Publicado: (2026)
por: Tran, Lan Nguyen
Publicado: (2026)
Static Embedding with Pair Coupled Cluster Doubles Based Methods
por: Chakraborty, Rahul, et al.
Publicado: (2023)
por: Chakraborty, Rahul, et al.
Publicado: (2023)
Rank-reduced equation-of-motion coupled cluster triples: an accurate and affordable way of calculating electronic excitation energies
por: Michalak, Piotr, et al.
Publicado: (2024)
por: Michalak, Piotr, et al.
Publicado: (2024)
Harnessing dressed time-dependent density functional theory for the non-perturbative regime: Electron dynamics with double excitations
por: Ray, Dhyey, et al.
Publicado: (2025)
por: Ray, Dhyey, et al.
Publicado: (2025)
Analytic Calculation of Transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach
por: Mukhopadhyay, Tamoghna, et al.
Publicado: (2023)
por: Mukhopadhyay, Tamoghna, et al.
Publicado: (2023)
Accurate core-excited states via inclusion of core triple excitations in similarity-transformed EOM theory
por: Simons, Megan, et al.
Publicado: (2022)
por: Simons, Megan, et al.
Publicado: (2022)
Advancing Practical Quantum Embedding Simulations via Operator Commutativity Based State Preparation for Complex Chemical Systems
por: Mondal, Dibyendu, et al.
Publicado: (2026)
por: Mondal, Dibyendu, et al.
Publicado: (2026)
A relativistic third-order algebraic diagrammatic construction theory for electron detachment, attachment and excitation problems
por: Chakraborty, Sudipta, et al.
Publicado: (2024)
por: Chakraborty, Sudipta, et al.
Publicado: (2024)
An excitation matched local correlation approach to excited state specific perturbation theory
por: Clune, Rachel, et al.
Publicado: (2025)
por: Clune, Rachel, et al.
Publicado: (2025)
Noise-independent Route towards the Genesis of a COMPACT Ansatz for Molecular Energetics: a Dynamic Approach
por: Halder, Dipanjali, et al.
Publicado: (2023)
por: Halder, Dipanjali, et al.
Publicado: (2023)
A reduced cost equation of motion coupled cluster method for excited states based on state-specific natural orbitals: Theory, Implementation, Benchmark
por: Manna, Amrita, et al.
Publicado: (2025)
por: Manna, Amrita, et al.
Publicado: (2025)
Rank-reduced equation-of-motion coupled cluster formalism with full inclusion of triple excitations
por: Michalak, Piotr, et al.
Publicado: (2025)
por: Michalak, Piotr, et al.
Publicado: (2025)
Analytic gradients for equation-of-motion coupled cluster with single, double, and perturbative triple excitations
por: Zhao, Tingting, et al.
Publicado: (2024)
por: Zhao, Tingting, et al.
Publicado: (2024)
Construction of Chemistry Inspired Dynamic Ansatz Utilizing Generative Machine Learning
por: Halder, Sonaldeep, et al.
Publicado: (2025)
por: Halder, Sonaldeep, et al.
Publicado: (2025)
Coupled-cluster theory for the ground state and for excitations
por: Grüneis, Andreas, et al.
Publicado: (2024)
por: Grüneis, Andreas, et al.
Publicado: (2024)
Operator Commutativity Screening and Progressive Operator Block Reordering toward Many-body Inspired Quantum State Preparation
por: Mondal, Dibyendu, et al.
Publicado: (2025)
por: Mondal, Dibyendu, et al.
Publicado: (2025)
Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
por: Ehlert, Sebastian, et al.
Publicado: (2025)
por: Ehlert, Sebastian, et al.
Publicado: (2025)
Accurate prediction of inverted singlet-triplet excited states using self-consistent spin-opposite perturbation theory
por: Tran, Nhan Tri, et al.
Publicado: (2026)
por: Tran, Nhan Tri, et al.
Publicado: (2026)
Fast and Accurate Charge Transfer Excitations via Nested Aufbau Suppressed Coupled Cluster
por: Tuckman, Harrison, et al.
Publicado: (2025)
por: Tuckman, Harrison, et al.
Publicado: (2025)
Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory
por: Fabbro, Gabriele, et al.
Publicado: (2025)
por: Fabbro, Gabriele, et al.
Publicado: (2025)
Efficient Implementation of Relativistic Coupled Cluster Linear Response Theory in Combination with Perturbation Sensitive Natural Spinors and Cholesky Decomposition Treatment of Two-electron Integrals
por: Chakraborty, Sudipta, et al.
Publicado: (2026)
por: Chakraborty, Sudipta, et al.
Publicado: (2026)
Unitary Coupled-Cluster theory for the treatment of molecules in strong magnetic fields
por: Grazioli, Laura, et al.
Publicado: (2025)
por: Grazioli, Laura, et al.
Publicado: (2025)
Projective Quantum Eigensolver with Generalized Operators
por: Mondal, Dibyendu, et al.
Publicado: (2024)
por: Mondal, Dibyendu, et al.
Publicado: (2024)
Frozen density embedding with pCCD electron densities
por: Chakraborty, Rahul, et al.
Publicado: (2026)
por: Chakraborty, Rahul, et al.
Publicado: (2026)
Geminal theory within the seniority formalism and bi-variational principle
por: De Baerdemacker, Stijn, et al.
Publicado: (2024)
por: De Baerdemacker, Stijn, et al.
Publicado: (2024)
Ensemble density functional theory of ground and excited energy levels
por: Fromager, Emmanuel
Publicado: (2024)
por: Fromager, Emmanuel
Publicado: (2024)
Integrals for relativistic nonadiabatic energies of H$_2$ in exponential basis
por: Pachucki, Krzysztof, et al.
Publicado: (2024)
por: Pachucki, Krzysztof, et al.
Publicado: (2024)
Analysis of intramolecular modes of liquid water in two-dimensional spectroscopy: a classical hierarchical equations of motion approach
por: Hoshino, Ryotaro, et al.
Publicado: (2025)
por: Hoshino, Ryotaro, et al.
Publicado: (2025)
Determining minimum energy conical intersections by enveloping the seam: exploring ground and excited state intersections in coupled cluster theory
por: Angelico, Sara, et al.
Publicado: (2024)
por: Angelico, Sara, et al.
Publicado: (2024)
Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part II. CASSCF
por: Grazioli, Laura, et al.
Publicado: (2026)
por: Grazioli, Laura, et al.
Publicado: (2026)
Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies
por: Fuglsbjerg, Juliane H., et al.
Publicado: (2024)
por: Fuglsbjerg, Juliane H., et al.
Publicado: (2024)
Coupled-Cluster Imaginary-Time Evolution and the Coupled-Cluster Energy Variance
por: Ai, Yuhang, et al.
Publicado: (2026)
por: Ai, Yuhang, et al.
Publicado: (2026)
Quantitative agreement between experiment and theory for Vibrational Circular Dichroism enhanced by electronically excited states
por: Sapova, Mariia, et al.
Publicado: (2025)
por: Sapova, Mariia, et al.
Publicado: (2025)
Self-consistent approach to the dynamics of excitation energy transfer in multichromophoric systems
por: Janković, Veljko, et al.
Publicado: (2024)
por: Janković, Veljko, et al.
Publicado: (2024)
Transfer learning of GW-Bethe-Salpeter Equation excitation energies
por: Baum, Dario, et al.
Publicado: (2025)
por: Baum, Dario, et al.
Publicado: (2025)
Spin-free exact two-component linear response coupled cluster theory for estimation of frequency-dependent second-order property
por: Chakraborty, Sudipta, et al.
Publicado: (2024)
por: Chakraborty, Sudipta, et al.
Publicado: (2024)
Ab initio treatment of molecular Coster-Kronig decay using complex-scaled equation-of-motion coupled-cluster theory
por: Drennhaus, Jan Philipp, et al.
Publicado: (2024)
por: Drennhaus, Jan Philipp, et al.
Publicado: (2024)
Transition-Potential Coupled Cluster
por: Simons, Megan E., et al.
Publicado: (2020)
por: Simons, Megan E., et al.
Publicado: (2020)
Electronic Coherences in Molecules: The Projected Nuclear Quantum Momentum as a Hidden Agent
por: Arribas, Evaristo Villaseco, et al.
Publicado: (2024)
por: Arribas, Evaristo Villaseco, et al.
Publicado: (2024)
Ejemplares similares
-
Exciting DeePMD: Learning excited state energies, forces, and non-adiabatic couplings
por: Dupuy, Lucien, et al.
Publicado: (2024) -
Accurate prediction of K-edge excitation energies using state-specific self-consistent perturbation theory
por: Tran, Lan Nguyen
Publicado: (2026) -
Static Embedding with Pair Coupled Cluster Doubles Based Methods
por: Chakraborty, Rahul, et al.
Publicado: (2023) -
Rank-reduced equation-of-motion coupled cluster triples: an accurate and affordable way of calculating electronic excitation energies
por: Michalak, Piotr, et al.
Publicado: (2024) -
Harnessing dressed time-dependent density functional theory for the non-perturbative regime: Electron dynamics with double excitations
por: Ray, Dhyey, et al.
Publicado: (2025)