GW with hybrid functionals for large molecular systems
Fuente:
arXiv
Guardado en:
| Autores principales: | Allen, Tucker, Nguyen, Minh, Neuhauser, Daniel |
|---|---|
| Formato: | Preprint |
| Publicado: |
2024
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Stochastic GW with the Orthogonalized Projector Augmented Wave Method
por: Bazile, Dimitri, et al.
Publicado: (2026)
por: Bazile, Dimitri, et al.
Publicado: (2026)
StochasticGW-GPU: rapid quasi-particle energies for molecules beyond 10000 atoms
por: Thomas, Phillip S., et al.
Publicado: (2026)
por: Thomas, Phillip S., et al.
Publicado: (2026)
Mixed Planewave and Localized Orbital Basis for Sparse-Stochastic Hybrid TDDFT
por: Chen, Kyle, et al.
Publicado: (2025)
por: Chen, Kyle, et al.
Publicado: (2025)
Environment-Induced Exciton Renormalization in the Photosystem II Reaction Center
por: Allen, Tucker, et al.
Publicado: (2026)
por: Allen, Tucker, et al.
Publicado: (2026)
Efficient plane-wave approach to generalized Kohn-Sham density-functional theory of solids with mixed deterministic/stochastic exchange
por: Allen, Tucker, et al.
Publicado: (2025)
por: Allen, Tucker, et al.
Publicado: (2025)
Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid TDDFT Calculations
por: Sereda, Mykola, et al.
Publicado: (2024)
por: Sereda, Mykola, et al.
Publicado: (2024)
No more gap-shifting: Stochastic many-body-theory based TDHF for accurate theory of polymethine cyanine dyes
por: Bradbury, Nadine C., et al.
Publicado: (2024)
por: Bradbury, Nadine C., et al.
Publicado: (2024)
Parameterized Attenuated Exchange for Generalized TDHF@$v_W$ Applications
por: Li, Barry Y., et al.
Publicado: (2025)
por: Li, Barry Y., et al.
Publicado: (2025)
Towards polaritonic molecular orbitals for large molecular systems
por: Moutaoukal, Yassir El, et al.
Publicado: (2024)
por: Moutaoukal, Yassir El, et al.
Publicado: (2024)
Capturing electronic correlations in electron-phonon interactions in molecular systems with the GW approximation
por: Alvertis, Antonios M., et al.
Publicado: (2024)
por: Alvertis, Antonios M., et al.
Publicado: (2024)
Formal O(N3) scaling GW calculations by block tensor decomposition for large molecule systems
por: Zhang, Yueyang, et al.
Publicado: (2025)
por: Zhang, Yueyang, et al.
Publicado: (2025)
Simulating Exciton Transport with Complex Absorbing Potentials
por: Bazile, Dimitri, et al.
Publicado: (2026)
por: Bazile, Dimitri, et al.
Publicado: (2026)
Stochastic Metholodgy Shows Molecular Interactions Protect 2D Polaritons
por: Bradbury, Nadine, et al.
Publicado: (2023)
por: Bradbury, Nadine, et al.
Publicado: (2023)
GW plus cumulant approach for predicting core-level shake-up satellites in large molecules
por: Kockläuner, Jannis, et al.
Publicado: (2024)
por: Kockläuner, Jannis, et al.
Publicado: (2024)
qs$GW$ quasiparticle and $GW$-BSE excitation energies of 133,885 molecules
por: Baum, Dario, et al.
Publicado: (2025)
por: Baum, Dario, et al.
Publicado: (2025)
Reaching for the performance limit of hybrid density functional theory for molecular chemistry
por: Liang, Jiashu, et al.
Publicado: (2026)
por: Liang, Jiashu, et al.
Publicado: (2026)
Note on a rigorous derivation of self-consistent double-hybrid functional theory via generalized Kohn-Sham theory and cumulant approximation
por: Tran, Lan Nguyen
Publicado: (2026)
por: Tran, Lan Nguyen
Publicado: (2026)
Complex-valued K-means clustering of interpolative separable density fitting algorithm for large-scale hybrid functional enabled \textit{ab initio} molecular dynamics simulations within plane waves
por: Jiao, Shizhe, et al.
Publicado: (2022)
por: Jiao, Shizhe, et al.
Publicado: (2022)
Connection between $GW$ and Extended Coupled Cluster
por: Tölle, Johannes, et al.
Publicado: (2026)
por: Tölle, Johannes, et al.
Publicado: (2026)
Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers
por: Graml, Maximilian, et al.
Publicado: (2023)
por: Graml, Maximilian, et al.
Publicado: (2023)
Transfer learning of GW-Bethe-Salpeter Equation excitation energies
por: Baum, Dario, et al.
Publicado: (2025)
por: Baum, Dario, et al.
Publicado: (2025)
Self-consistent GW via conservation of spectral moments
por: Backhouse, Oliver J., et al.
Publicado: (2025)
por: Backhouse, Oliver J., et al.
Publicado: (2025)
Interactive visualization of large molecular systems with VTX: example with a minimal whole-cell model
por: Maria, Maxime, et al.
Publicado: (2025)
por: Maria, Maxime, et al.
Publicado: (2025)
A new Green's function formalism for kinetic energy density functional for atomic and molecular system: Emergence of $N-$dependence using model potentials
por: Priya, et al.
Publicado: (2024)
por: Priya, et al.
Publicado: (2024)
Beyond quasi-particle self-consistent $GW$ for molecules with vertex corrections
por: Förster, Arno
Publicado: (2024)
por: Förster, Arno
Publicado: (2024)
Solving multi-pole challenges in the GW100 benchmark enables precise low-scaling GW calculations
por: Schambeck, Mia, et al.
Publicado: (2024)
por: Schambeck, Mia, et al.
Publicado: (2024)
Relativistic fully self-consistent $GW$ for molecules: Total energies and ionization potentials
por: Abraham, Vibin, et al.
Publicado: (2024)
por: Abraham, Vibin, et al.
Publicado: (2024)
Efficient $GW$ band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides
por: Pasquier, Rémi, et al.
Publicado: (2025)
por: Pasquier, Rémi, et al.
Publicado: (2025)
Sympathetic rotational cooling of large trapped molecular ions
por: Leibscher, Monika, et al.
Publicado: (2025)
por: Leibscher, Monika, et al.
Publicado: (2025)
Double-hybrid density-functional theory with density-based basis-set correction
por: Znaïda, Aurore, et al.
Publicado: (2025)
por: Znaïda, Aurore, et al.
Publicado: (2025)
$GW$+2SOSEX self-energy made positive semi-definite
por: Bruneval, Fabien, et al.
Publicado: (2025)
por: Bruneval, Fabien, et al.
Publicado: (2025)
Exactly factorized molecular Kohn-Sham density functional theory
por: Dupuy, Lucien, et al.
Publicado: (2026)
por: Dupuy, Lucien, et al.
Publicado: (2026)
Gauge symmetry, chirality and parity violation in four-particle systems: Coulomb's law as a universal molecular function
por: Van Hooydonk, G.
Publicado: (2000)
por: Van Hooydonk, G.
Publicado: (2000)
Quasi-Particle Self-Consistent $GW$ for Molecules
por: Kaplan, F., et al.
Publicado: (2024)
por: Kaplan, F., et al.
Publicado: (2024)
Self-consistent vertex corrected $GW$ with static and dynamic screening using tensor hypercontraction: assessment of molecular ionization potentials
por: Wang, Munkhorgil, et al.
Publicado: (2026)
por: Wang, Munkhorgil, et al.
Publicado: (2026)
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)
Calculation and analysis of exciton couplings via a subsystem formulation of the $GW$-Bethe-Salpeter Equation
por: Khandavilli, Sarathchandra, et al.
Publicado: (2025)
por: Khandavilli, Sarathchandra, et al.
Publicado: (2025)
All-Electron Relativistic Fully Self-Consistent $GW$ Study of Heteronuclear Actinide-Containing Diatomics
por: Adamski, Jacob, et al.
Publicado: (2026)
por: Adamski, Jacob, et al.
Publicado: (2026)
On the applicability of CCSD(T) for dispersion interactions in large conjugated systems
por: Lambie, S., et al.
Publicado: (2024)
por: Lambie, S., et al.
Publicado: (2024)
Optimized auxiliary functions for robust mitigation of finite-size errors in periodic hybrid density functional theory
por: Quiton, Stephen Jon, et al.
Publicado: (2025)
por: Quiton, Stephen Jon, et al.
Publicado: (2025)
Ejemplares similares
-
Stochastic GW with the Orthogonalized Projector Augmented Wave Method
por: Bazile, Dimitri, et al.
Publicado: (2026) -
StochasticGW-GPU: rapid quasi-particle energies for molecules beyond 10000 atoms
por: Thomas, Phillip S., et al.
Publicado: (2026) -
Mixed Planewave and Localized Orbital Basis for Sparse-Stochastic Hybrid TDDFT
por: Chen, Kyle, et al.
Publicado: (2025) -
Environment-Induced Exciton Renormalization in the Photosystem II Reaction Center
por: Allen, Tucker, et al.
Publicado: (2026) -
Efficient plane-wave approach to generalized Kohn-Sham density-functional theory of solids with mixed deterministic/stochastic exchange
por: Allen, Tucker, et al.
Publicado: (2025)