Path-integral Monte Carlo simulations of solid parahydrogen using two-body, three-body, and four-body ab initio interaction potential energy surfaces
Fuente:
arXiv
Guardado en:
| Autores principales: | Ibrahim, Alexander, Roy, Pierre-Nicholas |
|---|---|
| Formato: | Preprint |
| Publicado: |
2025
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Equation of state of solid parahydrogen using ab initio two-body and three-body interaction potentials
por: Ibrahim, Alexander, et al.
Publicado: (2025)
por: Ibrahim, Alexander, et al.
Publicado: (2025)
Three-body potential energy surface for parahydrogen
por: Ibrahim, Alexander, et al.
Publicado: (2025)
por: Ibrahim, Alexander, et al.
Publicado: (2025)
A neural network-based four-body potential energy surface for parahydrogen
por: Ibrahim, Alexander, et al.
Publicado: (2025)
por: Ibrahim, Alexander, et al.
Publicado: (2025)
Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces
por: Garberoglio, Giovanni, et al.
Publicado: (2024)
por: Garberoglio, Giovanni, et al.
Publicado: (2024)
Accelerated free energy estimation in ab initio path integral Monte Carlo simulations
por: Svensson, Pontus, et al.
Publicado: (2025)
por: Svensson, Pontus, et al.
Publicado: (2025)
Taylor series perspective on ab initio path integral Monte Carlo simulations with Fermi-Dirac statistics
por: Dornheim, Tobias, et al.
Publicado: (2025)
por: Dornheim, Tobias, et al.
Publicado: (2025)
Chemical potential of the warm dense electron gas from ab initio path integral Monte Carlo simulations
por: Dornheim, Tobias, et al.
Publicado: (2024)
por: Dornheim, Tobias, et al.
Publicado: (2024)
Fermionic free energies from \textit{ab initio} path integral Monte Carlo simulations of fictitious identical particles
por: Dornheim, Tobias, et al.
Publicado: (2025)
por: Dornheim, Tobias, et al.
Publicado: (2025)
Direct free energy calculation from ab initio path integral Monte Carlo simulations of warm dense matter
por: Dornheim, Tobias, et al.
Publicado: (2024)
por: Dornheim, Tobias, et al.
Publicado: (2024)
Application of a spherically averaged pair potential in \emph{ab initio} path integral Monte Carlo simulations of the warm dense electron gas
por: Dornheim, Tobias, et al.
Publicado: (2025)
por: Dornheim, Tobias, et al.
Publicado: (2025)
Re-weighting estimator for ab initio path integral Monte Carlo simulations of fictitious identical particles
por: Dornheim, Tobias, et al.
Publicado: (2025)
por: Dornheim, Tobias, et al.
Publicado: (2025)
The first application of high-order Virial equation of state and ab initio multi-body potentials in modeling supercritical oxidation in jet-stirred reactors
por: Wang, Mingrui, et al.
Publicado: (2024)
por: Wang, Mingrui, et al.
Publicado: (2024)
Ab-initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte Carlo
por: Schätzle, Zeno, et al.
Publicado: (2025)
por: Schätzle, Zeno, et al.
Publicado: (2025)
Estimating ionization states and continuum lowering from ab initio path integral Monte Carlo simulations for warm dense hydrogen
por: Bellenbaum, Hannah M., et al.
Publicado: (2025)
por: Bellenbaum, Hannah M., et al.
Publicado: (2025)
Thermophysical properties of argon gas from improved two-body interaction potential
por: Lang, Jakub, et al.
Publicado: (2023)
por: Lang, Jakub, et al.
Publicado: (2023)
Accurate neural-network-based fitting of full-dimensional two-body potential energy surfaces
por: Finenko, Artem
Publicado: (2022)
por: Finenko, Artem
Publicado: (2022)
The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
por: Rumson, Adrian F., et al.
Publicado: (2026)
por: Rumson, Adrian F., et al.
Publicado: (2026)
Self-learning path integral hybrid Monte Carlo with mixed ab initio and machine learning potentials for modeling nuclear quantum effects in water
por: Thomsen, Bo, et al.
Publicado: (2024)
por: Thomsen, Bo, et al.
Publicado: (2024)
Assessing many-body methods on the potential energy surface of the (H$_2$)$_2$ hydrogen dimer
por: Contant, Damian, et al.
Publicado: (2024)
por: Contant, Damian, et al.
Publicado: (2024)
Efficient calculation of unbiased atomic forces in ab initio Variational Monte Carlo
por: Nakano, Kousuke, et al.
Publicado: (2023)
por: Nakano, Kousuke, et al.
Publicado: (2023)
From many-body ab initio to effective excitonic models: a versatile mapping approach including environmental embedding effects
por: Rodríguez-Mayorga, Mauricio, et al.
Publicado: (2024)
por: Rodríguez-Mayorga, Mauricio, et al.
Publicado: (2024)
Many-body $GW$ calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approach
por: Amblard, David, et al.
Publicado: (2023)
por: Amblard, David, et al.
Publicado: (2023)
Exact quantum dynamics of methanol: full-dimensional ab initio potential energy surface of spectroscopic quality and variational vibrational states
por: Sunaga, Ayaki, et al.
Publicado: (2025)
por: Sunaga, Ayaki, et al.
Publicado: (2025)
Pair Approximating the Action For Molecular Rotations in Path Integral Monte Carlo
por: Moeed, Shaeer, et al.
Publicado: (2024)
por: Moeed, Shaeer, et al.
Publicado: (2024)
Ab initio path integral Monte Carlo simulations of warm dense two-component systems without fixed nodes: structural properties
por: Dornheim, Tobias, et al.
Publicado: (2024)
por: Dornheim, Tobias, et al.
Publicado: (2024)
Enabling ab initio geometry optimization of strongly correlated systems with transferable deep quantum Monte Carlo
por: Szabó, P. Bernát, et al.
Publicado: (2026)
por: Szabó, P. Bernát, et al.
Publicado: (2026)
TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods
por: Nakano, Kousuke, et al.
Publicado: (2023)
por: Nakano, Kousuke, et al.
Publicado: (2023)
Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique
por: Nakano, Kousuke, et al.
Publicado: (2025)
por: Nakano, Kousuke, et al.
Publicado: (2025)
Modeling the time-resolved Coulomb explosion imaging of halomethane photodissociation with \textit{ab initio} potential energy curves
por: Ding, Yijue
Publicado: (2025)
por: Ding, Yijue
Publicado: (2025)
More converged, less accurate? Reassessing standard choices for ab initio water using machine learning potentials
por: Beck, Hubert, et al.
Publicado: (2026)
por: Beck, Hubert, et al.
Publicado: (2026)
Assessment of random-phase approximation and second order Møller-Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene
por: Pham, Khanh Ngoc, et al.
Publicado: (2024)
por: Pham, Khanh Ngoc, et al.
Publicado: (2024)
Towards ab initio Realizations of Collins' Conjecture
por: Zamani, Abdulrahman Y., et al.
Publicado: (2025)
por: Zamani, Abdulrahman Y., et al.
Publicado: (2025)
Path Integral Monte Carlo in the Angular Momentum Basis for a Chain of Planar Rotors
por: de Oliveira, Estêvão, et al.
Publicado: (2025)
por: de Oliveira, Estêvão, et al.
Publicado: (2025)
Long-range configuration interaction with an ab initio short-range correction and an asymptotic lower bound
por: Scemama, Anthony, et al.
Publicado: (2024)
por: Scemama, Anthony, et al.
Publicado: (2024)
GPU acceleration of ab initio simulations of large-scale identical particles based on path integral molecular dynamics
por: Xiong, Yunuo
Publicado: (2024)
por: Xiong, Yunuo
Publicado: (2024)
Direct three-body atom recombination: halogen atoms
por: Koots, Rian, et al.
Publicado: (2025)
por: Koots, Rian, et al.
Publicado: (2025)
Observation of sequential three-body dissociation of camphor molecule -- a native frame approach
por: De, S., et al.
Publicado: (2024)
por: De, S., et al.
Publicado: (2024)
Spin-conservation propensity rule for three-body recombination of ultracold Rb atoms
por: Haze, Shinsuke, et al.
Publicado: (2021)
por: Haze, Shinsuke, et al.
Publicado: (2021)
Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations
por: Makhov, Dmitry V., et al.
Publicado: (2024)
por: Makhov, Dmitry V., et al.
Publicado: (2024)
Path integral Monte Carlo in a discrete variable representation with Gibbs sampling: dipolar planar rotor chain
por: Zhang, Wenxue, et al.
Publicado: (2024)
por: Zhang, Wenxue, et al.
Publicado: (2024)
Ejemplares similares
-
Equation of state of solid parahydrogen using ab initio two-body and three-body interaction potentials
por: Ibrahim, Alexander, et al.
Publicado: (2025) -
Three-body potential energy surface for parahydrogen
por: Ibrahim, Alexander, et al.
Publicado: (2025) -
A neural network-based four-body potential energy surface for parahydrogen
por: Ibrahim, Alexander, et al.
Publicado: (2025) -
Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces
por: Garberoglio, Giovanni, et al.
Publicado: (2024) -
Accelerated free energy estimation in ab initio path integral Monte Carlo simulations
por: Svensson, Pontus, et al.
Publicado: (2025)