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Bibliografiska uppgifter
Huvudupphovsmän:	Scemama, Anthony, Savin, Andreas
Materialtyp:	Preprint
Publicerad:	2024
Ämnen:	Chemical Physics
Länkar:	https://arxiv.org/abs/2407.09151
Taggar:	Lägg till en tagg Inga taggar, Lägg till första taggen!

Liknande verk

Exploring the role of mean-field potentials and short-range wave function behavior in the adiabatic connection
av: Scemama, Anthony, et al.
Publicerad: (2024)

A modified expression for the Hamiltonian expectation value exploiting the short-range behavior of the wave function
av: Scemama, Anthony, et al.
Publicerad: (2024)

Exploring the role of mean‐field potentials and short‐range wave function behavior in the adiabatic connection
av: Anthony Scemama, et al.
Publicerad: (2024)

Stochastically accelerated perturbative triples correction in coupled cluster calculations
av: Damour, Yann, et al.
Publicerad: (2024)

Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies
av: Fuglsbjerg, Juliane H., et al.
Publicerad: (2024)

Universal bound states and resonances with Coulomb plus short-range potentials
av: Mochizuki, Shunta, et al.
Publicerad: (2024)

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

Multiconfigurational short-range on-top pair-density functional theory
av: Jørgensen, Frederik Kamper, et al.
Publicerad: (2024)

Shifting sands of hardware and software in exascale quantum mechanical simulations
av: Shinde, Ravindra, et al.
Publicerad: (2024)

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

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

Estimating ionization states and continuum lowering from ab initio path integral Monte Carlo simulations for warm dense hydrogen
av: Bellenbaum, Hannah M., et al.
Publicerad: (2025)

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

Correcting basis set incompleteness in wave function correlation energy by dressing electronic Hamiltonian with an effective short-range interaction
av: Hapka, Michał, et al.
Publicerad: (2025)

Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: translational eigenstates of Ne@C$_{70}$
av: Panchagnula, K., et al.
Publicerad: (2024)

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

Long-range states in collisions of ultracold molecules
av: Croft, James F. E., et al.
Publicerad: (2026)

Long-range propagating paramagnon-polaritons in organic free radicals
av: Knauer, Sebastian, et al.
Publicerad: (2025)

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

Benchmarking short-range machine learning potentials for atomistic simulations of metal/electrolyte interfaces
av: de Kam, Lucas B. T., et al.
Publicerad: (2026)

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

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

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

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

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

Erfonium: A Hooke Atom with Soft Interaction Potential
av: Karwowski, Jacek, et al.
Publicerad: (2023)

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

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

Selected Configuration Interaction for Resonances
av: Damour, Yann, et al.
Publicerad: (2024)

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

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

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

Path-integral Monte Carlo simulations of solid parahydrogen using two-body, three-body, and four-body ab initio interaction potential energy surfaces
av: Ibrahim, Alexander, et al.
Publicerad: (2025)

Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals
av: Janesko, Benjamin G.
Publicerad: (2025)

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

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

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

Accelerated free energy estimation in ab initio path integral Monte Carlo simulations
av: Svensson, Pontus, et al.
Publicerad: (2025)

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

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