:: Library Catalog

Copertina

Salvato in:

Dettagli Bibliografici
Autori principali:	Song, Qi, Wu, Junfeng, Zou, Wenli, Lei, Yibo, Suo, Bingbing
Natura:	Preprint
Pubblicazione:	2024
Soggetti:	Chemical Physics Computational Physics
Accesso online:	https://arxiv.org/abs/2409.15032
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

SDSPT2s: SDSPT2 with Selection
di: Lei, Yibo, et al.
Pubblicazione: (2024)

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

Accelerating Fock build via hybrid analytical-numerical integration
di: Zhang, Yong, et al.
Pubblicazione: (2024)

Freeze-and-release direct optimization method for variational calculations of excited electronic states
di: Schmerwitz, Yorick L. A., et al.
Pubblicazione: (2025)

Computing excited eigenstates using inexact Lanczos methods and tree tensor network states
di: Rano, Madhumita, et al.
Pubblicazione: (2025)

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

Direct unconstrained optimization of excited states in density functional theory
di: Pham, Hanh D. M., et al.
Pubblicazione: (2025)

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

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

Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method
di: Traore, Diata, et al.
Pubblicazione: (2024)

Theoretical study on charge transfer properties of triphenylamino-ethynyl Polycyclic Aromatic Hydrocarbon derivatives
di: Tong, Zhipeng, et al.
Pubblicazione: (2025)

Quantum simulation of excited states from parallel contracted quantum eigensolvers
di: Benavides-Riveros, Carlos L., et al.
Pubblicazione: (2023)

The role of electronic excited states in the spin-lattice relaxation of spin-1/2 molecules
di: Mariano, Lorenzo A., et al.
Pubblicazione: (2024)

An improved penalty-based excited-state variational Monte Carlo approach with deep-learning ansatzes
di: Szabó, P. Bernát, et al.
Pubblicazione: (2024)

QUEST\#4X: an extension of QUEST\#4 for benchmarking multireference wavefunction methods
di: Song, Yangyang, et al.
Pubblicazione: (2024)

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

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

Open-source implementation of the anti-Hermitian contracted Schrödinger equation for electronic ground and excited states
di: Gibney, Daniel, et al.
Pubblicazione: (2026)

On the generalized eigenvalue problem in subspace-based excited state methods for quantum computers
di: Kwao, Prince Frederick, et al.
Pubblicazione: (2025)

Folded Spectrum VQE : A quantum computing method for the calculation of molecular excited states
di: Tazi, Lila Cadi, et al.
Pubblicazione: (2023)

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

Ground and excited-state energies with analytic errors and short time evolution on a quantum computer
di: Stroschein, Timothy, et al.
Pubblicazione: (2025)

The relationship between structure and excited-state properties in polyanilines from geminal-based methods
di: Jahani, Seyedehdelaram, et al.
Pubblicazione: (2023)

Enhancing the Accuracy of XPS Calculations: Exploring Hybrid Basis Set Schemes for CVS-EOMIP-CCSD Calculations
di: Delgado, Alexis A. A., et al.
Pubblicazione: (2024)

Time-dependent Gaussian basis sets for many-body systems using Rothe's method: A mean-field study
di: Schrader, Simon Elias, et al.
Pubblicazione: (2025)

Ab-initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte Carlo
di: Schätzle, Zeno, et al.
Pubblicazione: (2025)

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

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

Accessing the performance of CC2 for excited state dynamics: a benchmark study with pyrazine
di: Bi, Rui-Hao, et al.
Pubblicazione: (2026)

Quantum-centric computation of molecular excited states with extended sample-based quantum diagonalization
di: Barison, Stefano, et al.
Pubblicazione: (2024)

Neural Canonical Transformation for the Spectra of Fluxional Molecule CH5+
di: Wang, Ruisi, et al.
Pubblicazione: (2025)

Computing excited states of molecules using normalizing flows
di: Saleh, Yahya, et al.
Pubblicazione: (2023)

FMO-LC-TDDFTB method for excited states of large molecular assemblies in the strong light-matter coupling regime
di: Einsele, Richard, et al.
Pubblicazione: (2024)

Neural canonical transformations for vibrational spectra of molecules
di: Zhang, Qi, et al.
Pubblicazione: (2024)

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

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

The seeding method: A test case for classical nucleation theory in small systems
di: Philippe, Thomas, et al.
Pubblicazione: (2025)

Accurate prediction of K-edge excitation energies using state-specific self-consistent perturbation theory
di: Tran, Lan Nguyen
Pubblicazione: (2026)

Benchmarking vibrational spectra: 5000 accurate eigenstates of acetonitrile using tree tensor network states
di: Larsson, Henrik R.
Pubblicazione: (2025)

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