Determining minimum energy conical intersections by enveloping the seam: exploring ground and excited state intersections in coupled cluster theory
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | Angelico, Sara, Kjønstad, Eirik F., Koch, Henrik |
|---|---|
| Format: | Preprint |
| Publié: |
2024
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
Documents similaires
Generalized coupled cluster theory for ground and excited state intersections
par: Rossi, Federico, et autres
Publié: (2024)
par: Rossi, Federico, et autres
Publié: (2024)
Coupled cluster theory for nonadiabatic dynamics: nuclear gradients and nonadiabatic couplings in similarity constrained coupled cluster theory
par: Kjønstad, Eirik F., et autres
Publié: (2024)
par: Kjønstad, Eirik F., et autres
Publié: (2024)
Analytical evaluation of ground state gradients in quantum electrodynamics coupled cluster theory
par: Lexander, Marcus Takvam, et autres
Publié: (2024)
par: Lexander, Marcus Takvam, et autres
Publié: (2024)
Similarity Constrained CC2 for Efficient Coupled Cluster Nonadiabatic Dynamics
par: Stoll, Leo, et autres
Publié: (2025)
par: Stoll, Leo, et autres
Publié: (2025)
Convex Hartree-Fock theory: A simple framework for ground state conical intersections
par: Rossi, Federico, et autres
Publié: (2025)
par: Rossi, Federico, et autres
Publié: (2025)
Understanding failures in electronic structure methods arising from the geometric phase effect
par: Kjønstad, Eirik F., et autres
Publié: (2024)
par: Kjønstad, Eirik F., et autres
Publié: (2024)
Unexpected hydrogen dissociation in thymine: predictions from a novel coupled cluster theory
par: Kjønstad, Eirik F., et autres
Publié: (2024)
par: Kjønstad, Eirik F., et autres
Publié: (2024)
Topological resolution of conical intersection seams and the coupled cluster bifurcation via mixed Hodge modules
par: Saurabh, Prasoon
Publié: (2025)
par: Saurabh, Prasoon
Publié: (2025)
A quantum chemistry dataset containing ground-state and conical-intersection structures of 260k molecules
par: Zhang, Jiahui, et autres
Publié: (2026)
par: Zhang, Jiahui, et autres
Publié: (2026)
Characterizing conical intersections of nucleobases on quantum computers
par: Wang, Yuchen, et autres
Publié: (2024)
par: Wang, Yuchen, et autres
Publié: (2024)
Coupled-cluster theory for the ground state and for excitations
par: Grüneis, Andreas, et autres
Publié: (2024)
par: Grüneis, Andreas, et autres
Publié: (2024)
Electronic dynamics created at conical intersections and its dephasing in aqueous solution
par: Chang, Yi-Ping, et autres
Publié: (2024)
par: Chang, Yi-Ping, et autres
Publié: (2024)
A hybrid quantum algorithm to detect conical intersections
par: Koridon, Emiel, et autres
Publié: (2023)
par: Koridon, Emiel, et autres
Publié: (2023)
Systematic improvement of trial states in phaseless auxiliary-field quantum Monte Carlo
par: Kjønstad, Eirik F., et autres
Publié: (2025)
par: Kjønstad, Eirik F., et autres
Publié: (2025)
Exploring exact-factorization-based trajectories for low-energy dynamics near a conical intersection
par: Ibele, Lea M., et autres
Publié: (2024)
par: Ibele, Lea M., et autres
Publié: (2024)
Multistate iterative qubit coupled cluster (MS-iQCC): a quantum-inspired, state-averaged approach to ground- and excited-state energies
par: Lang, Robert A., et autres
Publié: (2025)
par: Lang, Robert A., et autres
Publié: (2025)
Can phaseless auxiliary-field quantum Monte Carlo with broken symmetry trials describe iron-sulfur clusters?
par: Kjønstad, Eirik F., et autres
Publié: (2026)
par: Kjønstad, Eirik F., et autres
Publié: (2026)
Tracing long-lived atomic coherences generated via molecular conical intersections
par: Rupprecht, Patrick, et autres
Publié: (2025)
par: Rupprecht, Patrick, et autres
Publié: (2025)
Making peace with random phases: Ab initio conical intersection dynamics in random gauges
par: Zhu, Xiaotong, et autres
Publié: (2024)
par: Zhu, Xiaotong, et autres
Publié: (2024)
Nonadiabatic conical intersection dynamics in the local diabatic representation with Strang splitting and Fourier basis
par: Gu, Bing
Publié: (2023)
par: Gu, Bing
Publié: (2023)
Simulating electronic coherences induced by conical intersections using MASH: Application to attosecond X-ray spectroscopy
par: Furlanetto, Daniele, et autres
Publié: (2025)
par: Furlanetto, Daniele, et autres
Publié: (2025)
Nuclear-electronic orbital second-order coupled cluster for excited states
par: Fetherolf, Jonathan H., et autres
Publié: (2025)
par: Fetherolf, Jonathan H., et autres
Publié: (2025)
Relativistic unitary coupled cluster method for ground-state molecular properties
par: Majee, Kamal, et autres
Publié: (2025)
par: Majee, Kamal, et autres
Publié: (2025)
Which form of the molecular Hamiltonian is the most suitable for simulating the nonadiabatic quantum dynamics at a conical intersection?
par: Choi, Seonghoon, et autres
Publié: (2020)
par: Choi, Seonghoon, et autres
Publié: (2020)
Ensemble density functional theory of ground and excited energy levels
par: Fromager, Emmanuel
Publié: (2024)
par: Fromager, Emmanuel
Publié: (2024)
Analysis of fourth-, fifth-, and infinite-order triple excitations in unitary coupled cluster theory
par: Windom, Zachary W., et autres
Publié: (2025)
par: Windom, Zachary W., et autres
Publié: (2025)
Strong coupling Møller-Plesset perturbation theory
par: Moutaoukal, Yassir El, et autres
Publié: (2025)
par: Moutaoukal, Yassir El, et autres
Publié: (2025)
Thawed Gaussian Ehrenfest dynamics at conical intersections: When can a single mean-field trajectory capture internal conversion?
par: Scheidegger, Alan, et autres
Publié: (2025)
par: Scheidegger, Alan, et autres
Publié: (2025)
Strong coupling electron-photon dynamics: a real-time investigation of energy redistribution in molecular polaritons
par: Castagnola, Matteo, et autres
Publié: (2024)
par: Castagnola, Matteo, et autres
Publié: (2024)
An attractive way to correct for missing singles excitations in unitary coupled cluster doubles theory
par: Windom, Zachary W., et autres
Publié: (2024)
par: Windom, Zachary W., et autres
Publié: (2024)
The coherent-state transformation in quantum electrodynamics coupled cluster theory
par: Fischer, Eric W.
Publié: (2026)
par: Fischer, Eric W.
Publié: (2026)
Strong coupling quantum electrodynamics Hartree-Fock response theory
par: Castagnola, Matteo, et autres
Publié: (2025)
par: Castagnola, Matteo, et autres
Publié: (2025)
Exciting DeePMD: Learning excited state energies, forces, and non-adiabatic couplings
par: Dupuy, Lucien, et autres
Publié: (2024)
par: Dupuy, Lucien, et autres
Publié: (2024)
Coupled cluster theory for positron binding in anions and polyatomic molecules
par: Riso, Rosario R., et autres
Publié: (2026)
par: Riso, Rosario R., et autres
Publié: (2026)
Super-resolution femtosecond electron diffraction reveals electronic and nuclear dynamics at conical intersections
par: Jiang, Hui, et autres
Publié: (2025)
par: Jiang, Hui, et autres
Publié: (2025)
Chiral polaritonics: cavity-mediated enantioselective excitation condensation
par: Riso, Rosario R., et autres
Publié: (2024)
par: Riso, Rosario R., et autres
Publié: (2024)
Rank-reduced equation-of-motion coupled cluster triples: an accurate and affordable way of calculating electronic excitation energies
par: Michalak, Piotr, et autres
Publié: (2024)
par: Michalak, Piotr, et autres
Publié: (2024)
Force-free identification of minimum-energy pathways and transition states for stochastic electronic structure theories
par: Iyer, Gopal R., et autres
Publié: (2024)
par: Iyer, Gopal R., et autres
Publié: (2024)
Diagrammatic theory of the irreducible coupled-cluster self-energy
par: Coveney, Christopher J. N., et autres
Publié: (2023)
par: Coveney, Christopher J. N., et autres
Publié: (2023)
A comprehensive theory for relativistic polaritonic chemistry: a four components ab initio treatment of molecular systems coupled to quantum fields
par: Thiam, Guillaume, et autres
Publié: (2024)
par: Thiam, Guillaume, et autres
Publié: (2024)
Documents similaires
-
Generalized coupled cluster theory for ground and excited state intersections
par: Rossi, Federico, et autres
Publié: (2024) -
Coupled cluster theory for nonadiabatic dynamics: nuclear gradients and nonadiabatic couplings in similarity constrained coupled cluster theory
par: Kjønstad, Eirik F., et autres
Publié: (2024) -
Analytical evaluation of ground state gradients in quantum electrodynamics coupled cluster theory
par: Lexander, Marcus Takvam, et autres
Publié: (2024) -
Similarity Constrained CC2 for Efficient Coupled Cluster Nonadiabatic Dynamics
par: Stoll, Leo, et autres
Publié: (2025) -
Convex Hartree-Fock theory: A simple framework for ground state conical intersections
par: Rossi, Federico, et autres
Publié: (2025)