Imagen de Portada

Solving multi-pole challenges in the GW100 benchmark enables precise low-scaling GW calculations

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Schambeck, Mia, Golze, Dorothea, Wilhelm, Jan
Formato:	Preprint
Publicado:	2024
Materias:	Chemical Physics Materials Science
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Benchmarking the plasmon-pole and multipole approximations in the Yambo Code using the GW100 dataset
por: Bonacci, M., et al.
Publicado: (2026)

GW plus cumulant approach for predicting core-level shake-up satellites in large molecules
por: Kockläuner, Jannis, 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)

Validation of the GreenX library time-frequency component for efficient GW and RPA calculations
por: Azizi, Maryam, et al.
Publicado: (2024)

Quasi-Particle Self-Consistent $GW$ for Molecules
por: Kaplan, F., 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)

Capturing electronic correlations in electron-phonon interactions in molecular systems with the GW approximation
por: Alvertis, Antonios M., et al.
Publicado: (2024)

StochasticGW-GPU: rapid quasi-particle energies for molecules beyond 10000 atoms
por: Thomas, Phillip S., et al.
Publicado: (2026)

GW space-time method: Energy band-gap of solid hydrogen
por: Azadi, Sam, et al.
Publicado: (2020)

Why does the $GW$ approximation give accurate quasiparticle energies? The cancellation of vertex corrections quantified
por: Förster, Arno, et al.
Publicado: (2024)

Gaussian basis sets for all-electron excited-state calculations of large molecules
por: Pasquier, Rémi, et al.
Publicado: (2025)

Can $GW$ Handle Multireference Systems?
por: Ammar, Abdallah, et al.
Publicado: (2024)

The $GW$ Approximation: A Quantum Chemistry Perspective
por: Marie, Antoine, et al.
Publicado: (2023)

Low-Scaling algorithms for $GW$ and constrained random phase approximation using symmetry-adapted interpolative separable density fitting
por: Yeh, Chia-Nan, et al.
Publicado: (2024)

Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers
por: Graml, Maximilian, et al.
Publicado: (2023)

Comparing self-consistent GW and vertex corrected G0W0 (G0W0Γ) accuracy for molecular ionization potentials
por: Wen, Ming, et al.
Publicado: (2023)

From Full Dynamic to Pure Static: A Family of $GW$-Based Approximations
por: Loos, Pierre-François, et al.
Publicado: (2026)

Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/$GW$ and Wave Function Methods
por: Knysh, Iryna, et al.
Publicado: (2024)

Efficient method for calculation of low-temperature phase boundaries
por: Svensson, Lucas, et al.
Publicado: (2026)

Methane and oxygen from energy-efficient, low temperature in situ resource utilization enables missions to Mars
por: Shahid, M., et al.
Publicado: (2024)

The three channels of many-body perturbation theory: $GW$, particle-particle, and electron-hole $T$-matrix self-energies
por: Orlando, Roberto, et al.
Publicado: (2023)

Challenges with relativistic GW calculations in solids and molecules
por: Harsha, Gaurav, et al.
Publicado: (2024)

qs$GW$ quasiparticle and $GW$-BSE excitation energies of 133,885 molecules
por: Baum, Dario, et al.
Publicado: (2025)

Formal O(N3) scaling GW calculations by block tensor decomposition for large molecule systems
por: Zhang, Yueyang, et al.
Publicado: (2025)

Molecular-based coordination polymer as reversible and precise acetonitrile electro-optical readout
por: Resines-Urien, Esther, et al.
Publicado: (2026)

Uniform electron benchmark for the first-principles $GW_{0}$-Eliashberg theory
por: Akashi, Ryosuke, et al.
Publicado: (2025)

Delocalisation enables efficient charge generation in organic photovoltaics, even with little to no energetic offset
por: Balzer, Daniel, et al.
Publicado: (2023)

Machine-learning structural reconstructions for accelerated point defect calculations
por: Mosquera-Lois, Irea, et al.
Publicado: (2024)

Sinc basis set for molecular orbitals calculation of cavity in 1D
por: Yan, Xueyuan
Publicado: (2025)

Water adsorption on a model silicate surface: wollastonite (100)
por: Lezuo, Luca, et al.
Publicado: (2026)

Phase transitions in KNbO3: symmetry analysis and first principles calculations
por: Evarestov, R. A., et al.
Publicado: (2024)

Optimization of random phase approximation calculations for improved energies of molecules, solids, and surfaces
por: Yu, Neung-Kyung, et al.
Publicado: (2026)

Time Dependent Density Functional Theory calculations of the optical properties of charge-transfer complexes
por: Ramanjanappa, Satwik, et al.
Publicado: (2024)

GW with hybrid functionals for large molecular systems
por: Allen, Tucker, et al.
Publicado: (2024)

Connection between $GW$ and Extended Coupled Cluster
por: Tölle, Johannes, et al.
Publicado: (2026)

Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework
por: Delesma, Francisco A., et al.
Publicado: (2023)

Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation
por: Vijay, Sudarshan, et al.
Publicado: (2025)

XPS analysis of molecular contamination and sp2 amorphous carbon on oxidized (100) diamond
por: Vidrio, Ricardo, et al.
Publicado: (2023)

Current progress in corrosion of multi principal element alloys
por: Ghorbani, M., et al.
Publicado: (2024)

Joint Approximate Diagonalization approach to Quasiparticle Self-Consistent $GW$ calculations
por: Duchemin, Ivan, et al.
Publicado: (2024)