A finite-element Delta-Sternheimer approach for computing accurate all-electron RPA correlation energies of polyatomic molecules
Fuente:
arXiv
Saved in:
| Main Authors: | Peng, Hao, Liu, Haochen, Li, Chuhao, Xie, Hehu, Ren, Xinguo |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
$\textit{Ab initio}$ correlated calculations without finite basis-set error: Numerically precise all-electron RPA correlation energies for diatomic molecules
by: Peng, Hao, et al.
Published: (2024)
by: Peng, Hao, et al.
Published: (2024)
Gaussian basis sets for all-electron excited-state calculations of large molecules
by: Pasquier, Rémi, et al.
Published: (2025)
by: Pasquier, Rémi, et al.
Published: (2025)
Analytical gradients of random-phase approximation plus corrections from renormalized single excitations
by: Tahir, Muhammad N., et al.
Published: (2025)
by: Tahir, Muhammad N., et al.
Published: (2025)
Coupled cluster theory for positron binding in anions and polyatomic molecules
by: Riso, Rosario R., et al.
Published: (2026)
by: Riso, Rosario R., et al.
Published: (2026)
Atomic momentum distributions in polyatomic molecules in rotational-vibrational eigenstates
by: Sakaguchi, Sota, et al.
Published: (2024)
by: Sakaguchi, Sota, et al.
Published: (2024)
Quantum Gaussian process model of potential energy surface for a polyatomic molecule
by: Dai, Jun, et al.
Published: (2022)
by: Dai, Jun, et al.
Published: (2022)
How accurate are simulations and experiments for the lattice energies of molecular crystals?
by: Della Pia, Flaviano, et al.
Published: (2024)
by: Della Pia, Flaviano, et al.
Published: (2024)
Spin coupling is all you need: Encoding strong electron correlation in molecules on quantum computers
by: Marti-Dafcik, Daniel, et al.
Published: (2024)
by: Marti-Dafcik, Daniel, et al.
Published: (2024)
Gas-solid Reaction Dynamics on Li$_6$PS$_5$Cl Surfaces: A Case Study of the Influence of CO$_2$ and CO$_2$/O$_2$ Atmospheres Using AIMD and MLFF Simulations
by: Li, Zicun, et al.
Published: (2025)
by: Li, Zicun, et al.
Published: (2025)
The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
by: Rumson, Adrian F., et al.
Published: (2026)
by: Rumson, Adrian F., et al.
Published: (2026)
Capturing electronic correlations in electron-phonon interactions in molecular systems with the GW approximation
by: Alvertis, Antonios M., et al.
Published: (2024)
by: Alvertis, Antonios M., et al.
Published: (2024)
Why does the $GW$ approximation give accurate quasiparticle energies? The cancellation of vertex corrections quantified
by: Förster, Arno, et al.
Published: (2024)
by: Förster, Arno, et al.
Published: (2024)
Optimization of random phase approximation calculations for improved energies of molecules, solids, and surfaces
by: Yu, Neung-Kyung, et al.
Published: (2026)
by: Yu, Neung-Kyung, et al.
Published: (2026)
Accurate atomic correlation and total energies for correlation consistent effective core potentials II: Rb-Xe elements
by: Shaikh, Aqsa, et al.
Published: (2025)
by: Shaikh, Aqsa, et al.
Published: (2025)
StochasticGW-GPU: rapid quasi-particle energies for molecules beyond 10000 atoms
by: Thomas, Phillip S., et al.
Published: (2026)
by: Thomas, Phillip S., et al.
Published: (2026)
Learning from the electronic structure of molecules across the periodic table
by: Kaniselvan, Manasa, et al.
Published: (2025)
by: Kaniselvan, Manasa, et al.
Published: (2025)
Spectral convergence of sum-of-Gaussians tensor neural networks for many-electron Schrödinger equation
by: Wu, Teng, et al.
Published: (2026)
by: Wu, Teng, et al.
Published: (2026)
Adaptive energy reference for machine-learning models of the electronic density of states
by: How, Wei Bin, et al.
Published: (2024)
by: How, Wei Bin, et al.
Published: (2024)
Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms
by: Kumar, Ashutosh, et al.
Published: (2020)
by: Kumar, Ashutosh, et al.
Published: (2020)
Why are diffuse atomic orbitals needed for accurate electronic wave functions of even neutral molecules?
by: Powell, Samuel R., et al.
Published: (2025)
by: Powell, Samuel R., et al.
Published: (2025)
Regularized relativistic corrections for polyelectronic and polyatomic systems with explicitly correlated Gaussians
by: Rácsai, Balázs, et al.
Published: (2024)
by: Rácsai, Balázs, et al.
Published: (2024)
Interplay between electronic and phononic energy dissipation channels in the adsorption of CO on Cu(110)
by: Tachino, Carmen A., et al.
Published: (2025)
by: Tachino, Carmen A., et al.
Published: (2025)
Towards an exact electronic quantum many-body treatment of Kondo correlation in magnetic impurities
by: Zhu, Tianyu, et al.
Published: (2024)
by: Zhu, Tianyu, et al.
Published: (2024)
An accurate and efficient framework for modelling the surface chemistry of ionic materials
by: Shi, Benjamin X., et al.
Published: (2024)
by: Shi, Benjamin X., et al.
Published: (2024)
Gibbs free energies of Fe clusters can be approximated by Tolman correction to accurately model cluster nucleation and growth
by: Khrabry, Alexander, et al.
Published: (2024)
by: Khrabry, Alexander, et al.
Published: (2024)
Phase field simulations of thermal annealing for all-small molecule organic solar cells
by: Ameslon, Yasin, et al.
Published: (2024)
by: Ameslon, Yasin, et al.
Published: (2024)
Doubly screened Coulomb correction approach for strongly correlated systems
by: Liu, Bei-Lei, et al.
Published: (2023)
by: Liu, Bei-Lei, et al.
Published: (2023)
Are nonequilibrium effects relevant for chiral molecule discrimination?
by: Ravera, Federico, et al.
Published: (2025)
by: Ravera, Federico, et al.
Published: (2025)
Tuning the electronic and optical properties of hg-C$_3$N$_4$, quantum dots with edge-functionalization: A computational perspective
by: Dange, Khushboo, et al.
Published: (2023)
by: Dange, Khushboo, et al.
Published: (2023)
Interacting-bath dynamical embedding for capturing non-local electron correlation in solids
by: Li, Jiachen, et al.
Published: (2024)
by: Li, Jiachen, et al.
Published: (2024)
The reliability of hybrid functionals for accurate fundamental and optical gap prediction of bulk solids and surfaces
by: Sagredo, Francisca, et al.
Published: (2025)
by: Sagredo, Francisca, et al.
Published: (2025)
Stern-Gerlach deflection of cryogenically cold polyatomic molecules in superfluid nanodroplets
by: Kamerin, Benjamin S., et al.
Published: (2025)
by: Kamerin, Benjamin S., et al.
Published: (2025)
A machine-learned kinetic energy model for light weight metals and compounds of group III-V elements
by: Lüder, Johann, et al.
Published: (2024)
by: Lüder, Johann, et al.
Published: (2024)
Crystal orbital overlap population based on all-electron ab initio simulation with numeric atom-centered orbitals and its application to chemical-bonding analysis in Li-intercalated layered materials
by: Takahara, Izumi, et al.
Published: (2024)
by: Takahara, Izumi, et al.
Published: (2024)
Tunable electronic energy level alignment and exciton diversity in organic-inorganic van der Waals heterostructures
by: Champagne, Aurélie, et al.
Published: (2025)
by: Champagne, Aurélie, et al.
Published: (2025)
Tomographic identification of all molecular orbitals in a wide binding energy range
by: Haags, Anja, et al.
Published: (2025)
by: Haags, Anja, et al.
Published: (2025)
W4$Λ$: leveraging $Λ$ coupled cluster for accurate computational thermochemistry approaches
by: Semidalas, Emmanouil, et al.
Published: (2023)
by: Semidalas, Emmanouil, et al.
Published: (2023)
Porous carbon nitride fullerenes: a novel family of porous cage molecules
by: Fthenakis, Zacharias G., et al.
Published: (2024)
by: Fthenakis, Zacharias G., et al.
Published: (2024)
All-electron BSE@GW method with Numeric Atom-Centered Orbitals for Extended Systems
by: Zhou, Ruiyi, et al.
Published: (2024)
by: Zhou, Ruiyi, et al.
Published: (2024)
Hamiltonian transformation for accurate and efficient band structure interpolation
by: Wu, Kai, et al.
Published: (2022)
by: Wu, Kai, et al.
Published: (2022)
Similar Items
-
$\textit{Ab initio}$ correlated calculations without finite basis-set error: Numerically precise all-electron RPA correlation energies for diatomic molecules
by: Peng, Hao, et al.
Published: (2024) -
Gaussian basis sets for all-electron excited-state calculations of large molecules
by: Pasquier, Rémi, et al.
Published: (2025) -
Analytical gradients of random-phase approximation plus corrections from renormalized single excitations
by: Tahir, Muhammad N., et al.
Published: (2025) -
Coupled cluster theory for positron binding in anions and polyatomic molecules
by: Riso, Rosario R., et al.
Published: (2026) -
Atomic momentum distributions in polyatomic molecules in rotational-vibrational eigenstates
by: Sakaguchi, Sota, et al.
Published: (2024)