Image de couverture de livre

Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Moerman, Evgeny, Miranda, Henrique, Gallo, Alejandro, Irmler, Andreas, Schäfer, Tobias, Hummel, Felix, Engel, Manuel, Kresse, Georg, Scheffler, Matthias, Grüneis, Andreas
Format:	Preprint
Publié:	2025
Sujets:	Materials Science
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

Finite-size Effects in periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic Limit
par: Moerman, Evgeny, et autres
Publié: (2024)

Investigating the basis set convergence of diagrammatically decomposed coupled-cluster correlation energy contributions for the uniform electron gas
par: Masios, Nikolaos, et autres
Publié: (2024)

Understanding Discrepancies of Wavefunction Theories for Large Molecules
par: Schäfer, Tobias, et autres
Publié: (2024)

Coupled-cluster theory for the ground state and for excitations
par: Grüneis, Andreas, et autres
Publié: (2024)

Averting the infrared catastrophe in the gold standard of quantum chemistry
par: Masios, Nikolaos, et autres
Publié: (2023)

Connection between $GW$ and Extended Coupled Cluster
par: Tölle, Johannes, et autres
Publié: (2026)

Accurate Thermophysical Properties of Water using Machine-Learned Potentials
par: Hilpert, Tobias, et autres
Publié: (2026)

Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy
par: Al-Hamdani, Yasmine S., et autres
Publié: (2017)

Sampling the reciprocal Coulomb potential in finite and anisotropic cells
par: Schäfer, Tobias, et autres
Publié: (2023)

GW space-time method: Energy band-gap of solid hydrogen
par: Azadi, Sam, et autres
Publié: (2020)

Ab initio calculations of the thermoelectric figure of merit, within the relaxation time approximation
par: Chaput, Laurent, et autres
Publié: (2025)

Supporting data for "An accurate and efficient framework for modelling the surface chemistry of ionic materials"
par: Benjamin X. Shi, et autres
Publié: (2025)

An accurate and efficient framework for modelling the surface chemistry of ionic materials
par: Shi, Benjamin X., et autres
Publié: (2024)

Derivative learning of tensorial quantities -- Predicting finite temperature infrared spectra from first principles
par: Schmiedmayer, Bernhard, et autres
Publié: (2024)

An assessment of frozen natural orbitals and band gaps using equation of motion coupled cluster theory: a case study on polyacene and trans-polyacetylene
par: Windom, Zachary W., et autres
Publié: (2024)

Electronic Bridge processes in $^{229}$Th-doped LiCAF and LiSAF
par: Kirschbaum, Tobias, et autres
Publié: (2025)

Density Functional Theory Study of Th-doped LiCAF and LiSAF for Nuclear Clock Applications
par: Pimon, Martin, et autres
Publié: (2025)

Scalar machine learning of tensorial quantities -- Born effective charges from monopole models
par: Schmiedmayer, Bernhard, et autres
Publié: (2026)

Quantum simulation of carbon capture in periodic metal-organic frameworks
par: Rocca, Dario, et autres
Publié: (2025)

Magnetic coupling between nuclear motion and nuclear spins in molecules
par: Diez, Matthias, et autres
Publié: (2026)

The band gap problem: the accuracy of the Wien2k code confronted
par: J. A. Camargo-Martínez
Publié: (2013)

Evaluating First-Principles Electron-Phonon Couplings: Consistency Across Methods and Implementations
par: Merkel, Konrad, et autres
Publié: (2025)

Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation
par: Vijay, Sudarshan, et autres
Publié: (2025)

Machine Learning-Aided First-Principles Calculations of Redox Potentials
par: Jinnouchi, Ryosuke, et autres
Publié: (2023)

Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations
par: Jinnouchi, Ryosuke, et autres
Publié: (2024)

Density-Based Long-Range Electrostatic Descriptors for Machine Learning Force Fields
par: Faller, Carolin, et autres
Publié: (2024)

Machine Learning Study of Surface Reconstructions of the Cu$_{2}$O(111) Surface
par: Wadhwa, Payal, et autres
Publié: (2025)

Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction
par: Sukurma, Zoran, et autres
Publié: (2025)

Oscillatory collective motion in viscoelastic and elastic active fluids and solids under circular confinement
par: Reinken, Henning, et autres
Publié: (2025)

Relational Gravity links Ni-62 nuclear coherence to DESI DR2 BAO and ISW measurements
par: Hummel, Erik Tobias
Publié: (2025)

Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions
par: Peng, Bo, et autres
Publié: (2024)

$\mathcal{M}$-points of bounded height on toric varieties
par: Moerman, Boaz
Publié: (2025)

Generalized Campana points and adelic approximation on toric varieties
par: Moerman, Boaz
Publié: (2024)

Manin's conjecture for $\mathcal{M}$-points
par: Moerman, Boaz
Publié: (2025)

Response to Xu and Gao: Robustness of Butyrylcholinesterase Associations With Liver Fat and Insulin Sensitivity
par: Martin Heni, et autres
Publié: (2025)

MBD-ML: Many-body dispersion from machine learning for molecules and materials
par: Moerman, Evgeny, et autres
Publié: (2026)

Toward QCD on Quantum Computer: Orbifold Lattice Approach
par: Bergner, Georg, et autres
Publié: (2024)

Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
par: Bi, Sheng, et autres
Publié: (2024)

Stochastically accelerated perturbative triples correction in coupled cluster calculations
par: Damour, Yann, et autres
Publié: (2024)

Modeling phononic band gap in microstructured solids using the Riemann-Cartan geometric framework
par: Peshkov, Ilya, et autres
Publié: (2026)