Cover Image

Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: translational eigenstates of Ne@C$_{70}$

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Panchagnula, K., Graf, D., Johnson, E. R., Thom, A. J. W.
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Translational eigenstates of He@C$_{60}$ from four-dimensional \textit{ab initio} Potential Energy Surfaces interpolated using Gaussian Process Regression
by: Panchagnula, K., et al.
Published: (2024)

Application of Correlated-Wavefunction and Density-Functional Theories to Endofullerenes: A Cautionary Tale
by: Panchagnula, K., et al.
Published: (2025)

Natural Orbital Non-Orthogonal Configuration Interaction
by: Graf, Daniel, et al.
Published: (2024)

Long-range configuration interaction with an ab initio short-range correction and an asymptotic lower bound
by: Scemama, Anthony, et al.
Published: (2024)

Towards ab initio Realizations of Collins' Conjecture
by: Zamani, Abdulrahman Y., et al.
Published: (2025)

Exact quantum dynamics of methanol: full-dimensional ab initio potential energy surface of spectroscopic quality and variational vibrational states
by: Sunaga, Ayaki, et al.
Published: (2025)

Deep Learning of ab initio Hessians for Transition State Optimization
by: Yuan, Eric C. -Y., et al.
Published: (2024)

Consistent GMTKN55 and molecular-crystal accuracy using minimally empirical DFT with XDM(Z) dispersion
by: Bryenton, Kyle R., et al.
Published: (2026)

Isotope effects in the electronic spectra of ammonia from ab initio semiclassical dynamics
by: Klētnieks, Ēriks, et al.
Published: (2023)

Time evolution of natural orbitals in ab initio molecular dynamics
by: Santamaría, Alejandro Rivero, et al.
Published: (2023)

Ab initio surface chemistry with chemical accuracy
by: Ye, Hong-Zhou, et al.
Published: (2023)

Transport-preserving neural ab initio scattering kernels for rarefied binary gas mixtures
by: Roohi, Ehsan
Published: (2026)

Time-dependent ab__initio molecular-orbital decomposition for high-harmonic generation spectroscopy
by: Marchetta, Marco, et al.
Published: (2025)

Search for long lasting electronic coherence using on-the-fly ab initio semiclassical dynamics
by: Scheidegger, Alan, et al.
Published: (2021)

On the H-atom abstractions from C1-C4 alcohols, aldehydes, and ethers by NO2: ab initio and comprehensive kinetic modeling
by: Wu^, Hongqing, et al.
Published: (2024)

Neural network backflow for ab-initio quantum chemistry
by: Liu, An-Jun, et al.
Published: (2024)

Dissipative ground state preparation in ab initio electronic structure theory
by: Li, Hao-En, et al.
Published: (2024)

Nucleophilic substitution at silicon under vibrational strong coupling: Refined insights from a high-level ab initio perspective
by: Frerick, Niels-Ole, et al.
Published: (2026)

Realistic ab initio predictions of excimer behavior under collective light-matter strong coupling
by: Castagnola, Matteo, et al.
Published: (2024)

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

Simulating Molecular Single Vibronic Level Fluorescence Spectra with ab initio Hagedorn Wavepacket Dynamics
by: Zhang, Zhan Tong, et al.
Published: (2024)

Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations
by: Makhov, Dmitry V., et al.
Published: (2024)

Equation of state of solid parahydrogen using ab initio two-body and three-body interaction potentials
by: Ibrahim, Alexander, et al.
Published: (2025)

Multi-GPU MBE(3)-OSV-MP2 for Performant Large-Scale ab initio Calculations
by: Liang, Qiujiang, et al.
Published: (2026)

Enabling ab initio geometry optimization of strongly correlated systems with transferable deep quantum Monte Carlo
by: Szabó, P. Bernát, et al.
Published: (2026)

Crystallographic control of hydrogen ingress in bcc-Iron: Insights from ab initio simulations
by: Meier, Lukas, et al.
Published: (2025)

More converged, less accurate? Reassessing standard choices for ab initio water using machine learning potentials
by: Beck, Hubert, et al.
Published: (2026)

On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature
by: Begušić, Tomislav, et al.
Published: (2020)

Efficient optimization of neural network backflow for ab-initio quantum chemistry
by: Liu, An-Jun, et al.
Published: (2025)

Cavity-modified electronic interactions in molecular ensembles under vibrational strong coupling: Combined insights from cavity Born-Oppenheimer perturbation and ab initio wave function theories
by: Fischer, Eric W.
Published: (2024)

Quantum Density Mechanics: Accurate, purely density-based \textit{ab initio} implementation of many-electron quantum mechanics
by: Ellenbogen, James C.
Published: (2024)

Feshbach Resonances in Cold Collisions: Benchmarking State of the Art ab initio Potential Energy Surfaces
by: Horn, Karl P., et al.
Published: (2024)

Fine-Tuning Unifies Foundational Machine-learned Interatomic Potential Architectures at ab initio Accuracy
by: Hänseroth, Jonas, et al.
Published: (2025)

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

An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking
by: Foster, Adam, et al.
Published: (2025)

Efficient calculation of unbiased atomic forces in ab initio Variational Monte Carlo
by: Nakano, Kousuke, et al.
Published: (2023)

Decoding Shake-up Satellites in XPS through Large-Scale ab initio Simulations: Spectral Signatures of Ring Fusion in Porphyrins
by: Kockläuner, Jannis, et al.
Published: (2025)

Taylor series perspective on ab initio path integral Monte Carlo simulations with Fermi-Dirac statistics
by: Dornheim, Tobias, et al.
Published: (2025)

Re-weighting estimator for ab initio path integral Monte Carlo simulations of fictitious identical particles
by: Dornheim, Tobias, et al.
Published: (2025)

From many-body ab initio to effective excitonic models: a versatile mapping approach including environmental embedding effects
by: Rodríguez-Mayorga, Mauricio, et al.
Published: (2024)