Complex potential energy surfaces: gradients with projected CAP technique
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | Mondal, Soubhik, Bravaya, Ksenia B. |
|---|---|
| Format: | Preprint |
| Publié: |
2025
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
Documents similaires
Three-body potential energy surface for parahydrogen
par: Ibrahim, Alexander, et autres
Publié: (2025)
par: Ibrahim, Alexander, et autres
Publié: (2025)
Effect of vibronic relaxation in fluorescence resonance energy transfer: An exact analytical solution
par: Mondal, Sangita, et autres
Publié: (2021)
par: Mondal, Sangita, et autres
Publié: (2021)
A neural network-based four-body potential energy surface for parahydrogen
par: Ibrahim, Alexander, et autres
Publié: (2025)
par: Ibrahim, Alexander, et autres
Publié: (2025)
Ground and low-lying excited state potential energy surfaces of diiodomethane in four dimensions
par: Ding, Yijue
Publié: (2025)
par: Ding, Yijue
Publié: (2025)
Material surface -- analyte interactions with similar energy rates vary as univariate quadratic function of topological polar surface area of analytes
par: Chakraborty, Nirman, et autres
Publié: (2021)
par: Chakraborty, Nirman, et autres
Publié: (2021)
Ultrafast photodissociation dynamics of dichloromethane on three-dimensional potential energy surfaces and its Coulomb explosion signature
par: Ding, Yijue
Publié: (2025)
par: Ding, Yijue
Publié: (2025)
Modeling the coincident three-ion momentum imaging of diiodomethane photodissociation on reduced-dimensional potential energy surfaces
par: Ding, Yijue
Publié: (2025)
par: Ding, Yijue
Publié: (2025)
Nonadiabatic excited-state dynamics and energy gradients in the framework of FMO-LC-TDDFTB
par: Einsele, Richard, et autres
Publié: (2024)
par: Einsele, Richard, et autres
Publié: (2024)
Systematically improved potential energy surfaces via sinNN models and sparse grid sampling
par: Aerts, Antoine
Publié: (2025)
par: Aerts, Antoine
Publié: (2025)
Assessing many-body methods on the potential energy surface of the (H$_2$)$_2$ hydrogen dimer
par: Contant, Damian, et autres
Publié: (2024)
par: Contant, Damian, et autres
Publié: (2024)
Engineering molecular potential energy surfaces using magnetic cavity quantum electrodynamics
par: Weber, Lukas, et autres
Publié: (2026)
par: Weber, Lukas, et autres
Publié: (2026)
SPA$^\mathrm{H}$M: the Spectrum of Approximated Hamiltonian Matrices representations
par: Fabrizio, Alberto, et autres
Publié: (2021)
par: Fabrizio, Alberto, et autres
Publié: (2021)
Quantum Gaussian process model of potential energy surface for a polyatomic molecule
par: Dai, Jun, et autres
Publié: (2022)
par: Dai, Jun, et autres
Publié: (2022)
Kinetic study of the CN + C2H6 hydrogen abstraction reaction based on an analytical potential energy surface
par: Espinosa-Garcia, Joaquin, et autres
Publié: (2023)
par: Espinosa-Garcia, Joaquin, et autres
Publié: (2023)
Bound and autoionizing potential energy curves in the CH molecule
par: Hvizdos, David, et autres
Publié: (2023)
par: Hvizdos, David, et autres
Publié: (2023)
Advancing Practical Quantum Embedding Simulations via Operator Commutativity Based State Preparation for Complex Chemical Systems
par: Mondal, Dibyendu, et autres
Publié: (2026)
par: Mondal, Dibyendu, et autres
Publié: (2026)
Next-order correction to the Dirac exchange energy of the free electron gas in the thermodynamic limit and generalized gradient approximations
par: Corso, Thiago Carvalho, et autres
Publié: (2023)
par: Corso, Thiago Carvalho, et autres
Publié: (2023)
Exact quantum dynamics of methanol: full-dimensional ab initio potential energy surface of spectroscopic quality and variational vibrational states
par: Sunaga, Ayaki, et autres
Publié: (2025)
par: Sunaga, Ayaki, et autres
Publié: (2025)
Relativistic fully self-consistent $GW$ for molecules: Total energies and ionization potentials
par: Abraham, Vibin, et autres
Publié: (2024)
par: Abraham, Vibin, et autres
Publié: (2024)
Path-integral Monte Carlo simulations of solid parahydrogen using two-body, three-body, and four-body ab initio interaction potential energy surfaces
par: Ibrahim, Alexander, et autres
Publié: (2025)
par: Ibrahim, Alexander, et autres
Publié: (2025)
SPA$^\mathrm{H}$M(a,b): encoding the density information from guess Hamiltonian in quantum machine learning representations
par: Briling, Ksenia R., et autres
Publié: (2023)
par: Briling, Ksenia R., et autres
Publié: (2023)
Ground and excited potential energy surfaces for CaF+Ca interactions and isotope exchange reactions
par: Sardar, Dibyendu, et autres
Publié: (2025)
par: Sardar, Dibyendu, et autres
Publié: (2025)
Global properties of the energy landscape: a testing and training arena for machine learned potentials
par: Cărare, Vlad, et autres
Publié: (2025)
par: Cărare, Vlad, et autres
Publié: (2025)
Force switching and potential shifting lead to significant cutoff dependence in alchemical free energies
par: Whitmore, Lindsey M., et autres
Publié: (2024)
par: Whitmore, Lindsey M., et autres
Publié: (2024)
Practical techniques for high-precision measurements on near-term quantum hardware and applications in molecular energy estimation
par: Korhonen, Keijo, et autres
Publié: (2024)
par: Korhonen, Keijo, et autres
Publié: (2024)
Ab-initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte Carlo
par: Schätzle, Zeno, et autres
Publié: (2025)
par: Schätzle, Zeno, et autres
Publié: (2025)
Ionic current rectification under concentration gradients and its application in evaluating surface charge properties of micropores
par: Ma, Long, et autres
Publié: (2025)
par: Ma, Long, et autres
Publié: (2025)
Efficient absolute interface energy calculations for heterostructures: Synergy between localized basis sets and surface passivation techniques
par: Chandrasekharan, Sreejith Pallikkara, et autres
Publié: (2025)
par: Chandrasekharan, Sreejith Pallikkara, et autres
Publié: (2025)
Diamond surfaces with lateral gradients for systematic optimization of surface chemistry for relaxometry -- A low pressure plasma-based approach
par: Tian, Yuchen, et autres
Publié: (2024)
par: Tian, Yuchen, et autres
Publié: (2024)
Accurate neural-network-based fitting of full-dimensional two-body potential energy surfaces
par: Finenko, Artem
Publié: (2022)
par: Finenko, Artem
Publié: (2022)
Discovery of magnetic field line dependent anisotropic chemiresistive response in Magnetite: A new piece to the puzzle of magnetoreception
par: Rudra, Pratyasha, et autres
Publié: (2024)
par: Rudra, Pratyasha, et autres
Publié: (2024)
Benchmarking of machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces
par: Stark, Wojciech G., et autres
Publié: (2024)
par: Stark, Wojciech G., et autres
Publié: (2024)
Free energy profiles for chemical reactions in solution from high-dimensional neural network potentials: The case of the Strecker synthesis
par: Tokita, Alea Miako, et autres
Publié: (2025)
par: Tokita, Alea Miako, et autres
Publié: (2025)
Study of Complex Nitrogen and Oxygen-bearing Molecules toward the High-mass Protostar IRAS 18089$-$1732
par: Manna, Arijit, et autres
Publié: (2024)
par: Manna, Arijit, et autres
Publié: (2024)
Permutationally invariant polynomial regression for energies and gradients, using reverse differentiation, achieves orders of magnitude speed-up with high precision compared to other machine learning methods
par: Houston, Paul L., et autres
Publié: (2021)
par: Houston, Paul L., et autres
Publié: (2021)
Modeling the time-resolved Coulomb explosion imaging of halomethane photodissociation with \textit{ab initio} potential energy curves
par: Ding, Yijue
Publié: (2025)
par: Ding, Yijue
Publié: (2025)
Multi-fidelity learning for interatomic potentials: Low-level forces and high-level energies are all you need
par: Messerly, Mitchell, et autres
Publié: (2025)
par: Messerly, Mitchell, et autres
Publié: (2025)
More is different: How chemical complexity influences stability in high entropy oxides
par: Khoroshun, Ksenia, et autres
Publié: (2025)
par: Khoroshun, Ksenia, et autres
Publié: (2025)
Quantum calculation of the collision-induced line-shape effects in antiprotonic helium and the new accurate ab initio $\bar{p}$He$^{+}$-He potential energy surface
par: Jóźwiak, Hubert J., et autres
Publié: (2025)
par: Jóźwiak, Hubert J., et autres
Publié: (2025)
A new Green's function formalism for kinetic energy density functional for atomic and molecular system: Emergence of $N-$dependence using model potentials
par: Priya, et autres
Publié: (2024)
par: Priya, et autres
Publié: (2024)
Documents similaires
-
Three-body potential energy surface for parahydrogen
par: Ibrahim, Alexander, et autres
Publié: (2025) -
Effect of vibronic relaxation in fluorescence resonance energy transfer: An exact analytical solution
par: Mondal, Sangita, et autres
Publié: (2021) -
A neural network-based four-body potential energy surface for parahydrogen
par: Ibrahim, Alexander, et autres
Publié: (2025) -
Ground and low-lying excited state potential energy surfaces of diiodomethane in four dimensions
par: Ding, Yijue
Publié: (2025) -
Material surface -- analyte interactions with similar energy rates vary as univariate quadratic function of topological polar surface area of analytes
par: Chakraborty, Nirman, et autres
Publié: (2021)