Copertina

GW space-time method: Energy band-gap of solid hydrogen

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Azadi, Sam, Davydov, Arkadiy, Kozik, Evgeny
Natura:	Preprint
Pubblicazione:	2020
Soggetti:	Materials Science Chemical Physics Computational Physics
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Narrowing band gap chemically and physically: Conductive dense hydrocarbon
di: Nakagawa, Takeshi, et al.
Pubblicazione: (2024)

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

Validity of DFT+U band gaps in all its known functional forms
di: Burgess, Andrew C., et al.
Pubblicazione: (2026)

The reliability of hybrid functionals for accurate fundamental and optical gap prediction of bulk solids and surfaces
di: Sagredo, Francisca, et al.
Pubblicazione: (2025)

Solving multi-pole challenges in the GW100 benchmark enables precise low-scaling GW calculations
di: Schambeck, Mia, et al.
Pubblicazione: (2024)

Hamiltonian transformation for accurate and efficient band structure interpolation
di: Wu, Kai, et al.
Pubblicazione: (2022)

Maximum entropy mediated liquid-to-solid nucleation and transition
di: Dammann, Lars, et al.
Pubblicazione: (2024)

Quasi-Particle Self-Consistent $GW$ for Molecules
di: Kaplan, F., et al.
Pubblicazione: (2024)

High-throughput screening and mechanistic insights into solid acid proton conductors
di: Hänseroth, Jonas, et al.
Pubblicazione: (2026)

Efficient $GW$ band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides
di: Pasquier, Rémi, et al.
Pubblicazione: (2025)

Optical absorption spectroscopy probes water wire and its ordering in a hydrogen-bond network
di: Tang, Fujie, et al.
Pubblicazione: (2024)

Permeation of hydrogen across graphdiyne: molecular dynamics vs. quantum simulations and role of membrane motion
di: Rodríguez, Mateo, et al.
Pubblicazione: (2026)

Interacting-bath dynamical embedding for capturing non-local electron correlation in solids
di: Li, Jiachen, et al.
Pubblicazione: (2024)

Optical line shapes of color centers in solids from classical autocorrelation functions
di: Linderälv, Christopher, et al.
Pubblicazione: (2024)

Revealing the proton slingshot mechanism in solid acid electrolytes through machine learning molecular dynamics
di: Wang, Menghang, et al.
Pubblicazione: (2025)

DFT+U+J with linear response parameters predicts non-magnetic oxide band gaps with hybrid-functional accuracy
di: Lambert, Daniel S., et al.
Pubblicazione: (2021)

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

Real-space Hubbard-corrected density functional theory
di: Bhowmik, Sayan, et al.
Pubblicazione: (2025)

Efficient real space formalism for hybrid density functionals
di: Jing, Xin, et al.
Pubblicazione: (2024)

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

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

Stochastic Cluster Expansion for Excited State Energies
di: Canestraight, Annabelle, et al.
Pubblicazione: (2026)

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

Ultrafast Heating Induced Suppression of $d$-band Dominance in the Electronic Excitation Spectrum of Cuprum
di: Moldabekov, Zhandos, et al.
Pubblicazione: (2024)

A unified and consistent electrical double layer model for treatment of core and space charge layer in solid electrolytes
di: Ahmad, Zeeshan
Pubblicazione: (2024)

Energy Window Muffin Tin Orbitals (EWMTO) and Energy Window Linear Muffin Tin orbitals (EWLMTO) within the Atomic Sphere Approximation (ASA)
di: Goldstein, Garry
Pubblicazione: (2024)

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

SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations
di: Tian, Tian, et al.
Pubblicazione: (2024)

Energy-Specific Bethe-Salpeter Equation Implementation for Efficient Optical Spectrum Calculations
di: Hillenbrand, Christopher, et al.
Pubblicazione: (2024)

Linear Scaling Calculation of Atomic Forces and Energies with Machine Learning Local Density Matrix
di: Xin, Zaizhou, et al.
Pubblicazione: (2025)

Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Approximation Calculations
di: Li, Jiachen, et al.
Pubblicazione: (2024)

Random Phase Approximation Correlation Energy using Real-Space Density Functional Perturbation Theory
di: Zhang, Boqin, et al.
Pubblicazione: (2025)

Automated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics
di: Spirande, Ekaterina, et al.
Pubblicazione: (2025)

TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods
di: Nakano, Kousuke, et al.
Pubblicazione: (2023)

Virtual failure assessment diagrams for hydrogen transmission pipelines
di: Wijnen, J., et al.
Pubblicazione: (2025)

Computational predictions of hydrogen-assisted fatigue crack growth
di: Cui, C., et al.
Pubblicazione: (2024)

Symmetry- and Gradient-enhanced Gaussian Process Regression for the Active Learning of Potential Energy Surfaces in Porous Materials
di: Krondorfer, Johannes K., et al.
Pubblicazione: (2025)

Electron correlation effects and spin-liquid state in the Herbertsmithite Kagome lattice
di: Azadi, Sam, et al.
Pubblicazione: (2024)

Extending Nonlocal Kinetic Energy Density Functionals to Isolated Systems via a Density-Functional-Dependent Kernel
di: Sun, Liang, et al.
Pubblicazione: (2025)

Coupled reaction and diffusion governing interface evolution in solid-state batteries
di: Ding, Jingxuan, et al.
Pubblicazione: (2025)