Cover Image

Accessing the performance of CC2 for excited state dynamics: a benchmark study with pyrazine

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Bi, Rui-Hao, Zhao, Chongxiao, Sun, Ruixin, Dou, Wenjie
Format:	Preprint
Published:	2026
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Noise-reduced stochastic resolution of identity to CC2 for large-scale calculations via tensor hypercontraction
by: Zhao, Chongxiao, et al.
Published: (2025)

Stochastic resolution of identity to CC2 for large systems: Excited-state gradients and derivative couplings
by: Zhao, Chongxiao, et al.
Published: (2025)

Stochastic resolution of identity to CC2 for large systems: Oscillator strength and ground state gradient calculations
by: Zhao, Chongxiao, et al.
Published: (2025)

Stochastic Resolution of Identity for Correlation Energy Prediction via Doubles Connected Moments Expansion
by: Zhao, Chongxiao, et al.
Published: (2026)

Electronic Friction Near Metal Surface: Incorporating Nuclear Quantum Effect with Ring Polymer Molecular Dynamics
by: Bi, Rui-Hao, et al.
Published: (2023)

Generalized quantum master equation from memory kernel coupling theory
by: Bi, Rui-Hao, et al.
Published: (2026)

Universal Structure of Computing Moments for Exact Quantum Dynamics: Application to Arbitrary System-Bath Couplings
by: Bi, Rui-Hao, et al.
Published: (2025)

Orbital Surface Hopping from Orbital Quantum-Classical Liouville Equation for Nonadiabatic Dynamics of Many-electron Systems
by: Ma, Yong-Tao, et al.
Published: (2024)

Manipulating nonadiabatic dynamics by plasmonic nanocavity
by: Wang, Yu, et al.
Published: (2025)

Spin-lattice relaxation with non-linear couplings: Comparison between Fermi's golden rule and extended dissipaton equation of motion
by: Bi, Rui-Hao, et al.
Published: (2024)

Theoretical study on excited states of ICl+ molecular ion considering spin-orbit coupling
by: Li, Rui, et al.
Published: (2025)

Scalable Neural Quantum State based Kernel Polynomial Method for Optical Properties from the First Principle
by: Liu, Wei, et al.
Published: (2025)

Two-Mode Floquet Fewest Switches Surface Hopping for Nonadiabatic Dynamics Driven by Two-Frequency Laser Fields
by: Han, Jiayue, et al.
Published: (2026)

How to correct Ehrenfest nonadiabatic dynamics in open quantum systems: Ehrenfest plus random force (E$+$$σ$) dynamics
by: Chen, Jingqi, et al.
Published: (2024)

Projection-Based Memory Kernel Coupling Theory for Quantum Dynamics: A Stable Framework for Non-Markovian Simulations
by: Liu, Wei, et al.
Published: (2026)

Shadow excited state molecular dynamics with the \DeltaSCF method
by: Fajen, O. Jonathan, et al.
Published: (2025)

Orbital Surface Hopping with an Electron Thermostat Yields Accurate Dynamics and Detailed Balance
by: Ma, Yongtao, et al.
Published: (2025)

Dissipative quantum algorithms for excited-state quantum chemistry
by: Li, Hao-En, et al.
Published: (2025)

Nonadiabatic excited-state dynamics and energy gradients in the framework of FMO-LC-TDDFTB
by: Einsele, Richard, et al.
Published: (2024)

Transferable excited-state dynamics enable screening of fluorescent protein chromophores
by: Barrett, Rhyan, et al.
Published: (2026)

Implicitly Restarted Lanczos Enables Chemically-Accurate Shallow Neural Quantum States
by: Liu, Wei, et al.
Published: (2026)

Energy-filtered excited states and real-time dynamics served in a contour integral
by: Liao, Ke
Published: (2024)

Exact tunneling splittings of rotationally excited states from symmetrized path-integral molecular dynamics
by: Zupan, Lea, et al.
Published: (2026)

Local density approximation for excited states
by: Gould, Tim, et al.
Published: (2023)

Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations
by: Bogo, Nicola, et al.
Published: (2024)

An excitation matched local correlation approach to excited state specific perturbation theory
by: Clune, Rachel, et al.
Published: (2025)

Floquet Nonadiabatic Mixed Quantum-Classical Dynamics in Laser-Dressed Solid Systems
by: Chen, Jingqi, et al.
Published: (2024)

Spectro-temporal symmetry in action-detected optical spectroscopy: highlighting excited-state dynamics in large systems
by: Charvátová, Kateřina, et al.
Published: (2024)

Mixed Quantum-Classical Approaches to Spin Current and Polarization Dynamics in Chiral Molecular Junctions
by: Wang, Yu, et al.
Published: (2025)

Optimizing excited states in quantum Monte Carlo: A reassessment of double excitations
by: Shepard, Stuart, et al.
Published: (2025)

Nonperturbative Open Quantum Dynamics Bypass Influence Functional
by: Su, Yu, et al.
Published: (2025)

Theoretical study on the core-excited states of the allyl using CVS-icMRCISD method
by: Song, Qi, et al.
Published: (2024)

Accurate core-excited states via inclusion of core triple excitations in similarity-transformed EOM theory
by: Simons, Megan, et al.
Published: (2022)

Controlling molecular dynamics by exciting atoms in a cavity
by: Csehi, András, et al.
Published: (2024)

Theoretical study of the excitation function in the CN + C2H6 hydrogen transfer reaction. Effect of vibrational excitation
by: Espinosa-Garcia, Joaquin, et al.
Published: (2024)

Similarity Constrained CC2 for Efficient Coupled Cluster Nonadiabatic Dynamics
by: Stoll, Leo, et al.
Published: (2025)

Fully dynamic G3W2 self-energy for finite systems: Formulas and benchmark
by: Bruneval, Fabien, et al.
Published: (2024)

A DMFT approach to evaluate electronic frictional effects near solid surfaces of strongly correlated systems
by: Liu, Yunhao, et al.
Published: (2026)

The approximate Coupled-Cluster methods CC2 and CC3 in a finite magnetic field
by: Kitsaras, Marios-Petros, et al.
Published: (2023)

State-specific density functionals for excited states from ensembles
by: Gould, Tim, et al.
Published: (2024)