Cover Image

Core binding energies of solids with periodic EOM-CCSD

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Vo, Ethan A., Berkelbach, Timothy C.
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics Materials Science
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States
by: Boguslawski, Katharina, et al.
Published: (2026)

Strong anharmonicity dictates ultralow thermal conductivities of type-I clathrates
by: Jasrasaria, Dipti, et al.
Published: (2024)

Nonperturbative Simulation of Anharmonic Rattler Dynamics in Type-I Clathrates with Vibrational Dynamical Mean-Field Theory
by: Jasrasaria, Dipti, et al.
Published: (2024)

Theory of Acoustic Polarons in the Two-Dimensional SSH Model Applied to the Layered Superatomic Semiconductor Re6Se8Cl2
by: Shih, Petra, et al.
Published: (2024)

Periodic Local Coupled-Cluster Theory for Insulators and Metals
by: Ye, Hong-Zhou, et al.
Published: (2024)

Ab initio surface chemistry with chemical accuracy
by: Ye, Hong-Zhou, et al.
Published: (2023)

Adsorption and Vibrational Spectroscopy of CO on the Surface of MgO from Periodic Local Coupled-Cluster Theory
by: Ye, Hong-Zhou, et al.
Published: (2023)

Adsorption energies and decomposition barrier heights for ethylene carbonate on the surface of lithium from cluster-based quantum chemistry
by: Vo, Ethan A., et al.
Published: (2026)

Practical and accurate density functionals for transition-metal heterogeneous catalysis
by: Shi, Benjamin X., et al.
Published: (2026)

Diabatic states of charge transfer with constrained charge equilibration
by: Kundu, Sohang, et al.
Published: (2024)

Conductivity of an electron coupled to anharmonic phonons
by: Fetherolf, Jonathan H., et al.
Published: (2022)

Reaction dynamics of lithium-mediated electrolyte decomposition using machine learning potentials
by: Kundu, Sohang, et al.
Published: (2025)

Aperiodic defects in periodic solids
by: Lavroff, Robert H., 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)

How reproducible are first-principles simulations of liquid water?
by: ONeill, Niamh, et al.
Published: (2026)

Tomographic identification of all molecular orbitals in a wide binding energy range
by: Haags, Anja, et al.
Published: (2025)

Molecular structure, binding, and disorder in TDBC-Ag plexcitonic assemblies
by: Baños-Gutiérrez, J., et al.
Published: (2026)

Ion correlations explain kinetic selectivity in diffusion-limited solid state synthesis reactions
by: Karan, Vir, et al.
Published: (2025)

Topological descriptors for the electron density of inorganic solids
by: Szymanski, Nathan J., et al.
Published: (2025)

Correlated Terahertz phonon-ion interactions control ion conduction in a solid electrolyte
by: Pham, Kim H., et al.
Published: (2023)

A diffuse-interface model for predicting the evolution of metallic negative electrodes and interfacial voids in solid-state batteries with homogeneous and polycrystalline solid electrolyte separators
by: Chatterjee, Sourav, et al.
Published: (2024)

Recurrent Neural Networks for Prediction of Electronic Excitation Dynamics
by: Shapera, Ethan P., et al.
Published: (2024)

Anaysis of the validity of P2D models for solid-state batteries in a large parameter range
by: Sinzig, Stephan, et al.
Published: (2024)

Size-Consistent Adiabatic Connection Functionals via Orbital-Based Matrix Interpolation
by: Bystrom, Kyle, et al.
Published: (2025)

Reaction Rate Theory for Electric Field Catalysis in Solution
by: Kundu, Sohang, et al.
Published: (2024)

High Pressure Suppression of Plasticity due to Over-Nucleation of Shear Strain
by: Hamilton, Brenden W., et al.
Published: (2024)

How grain structure evolution affects kinetics of a solid-state reaction: a case of interaction between iridium and zirconium carbide
by: Nikiforov, Ya. A., et al.
Published: (2024)

Grain boundaries control lithiation of solid solution substrates in lithium metal batteries
by: Aota, Leonardo Shoji, et al.
Published: (2024)

Determining the chemical composition of diamagnetic mixed solids via measurements of the magnetic susceptibility
by: Zhao, Miao Miao, et al.
Published: (2024)

Chiral Vibrational Modes in Small Molecules
by: Feng, Jichen, et al.
Published: (2025)

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

Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
by: Bi, Sheng, et al.
Published: (2024)

Phase field simulation of dendrite growth in solid-state lithium batteries based on mechanical-thermo-electrochemical coupling
by: Hou, Pengyang, et al.
Published: (2025)

Comparing classical and machine learning force fields for modeling deformation of solid sorbents relevant for direct air capture
by: Brabson, Logan M., et al.
Published: (2025)

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

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

Current density functional framework for spin-orbit coupling: Extension to periodic systems
by: Franzke, Yannick J., et al.
Published: (2024)

Ultrafast solid-state chemical synthesis of BaTiO3 initiated by gyrotron microwave radiation
by: Sintsov, S. V., et al.
Published: (2025)

Efficient plane-wave approach to generalized Kohn-Sham density-functional theory of solids with mixed deterministic/stochastic exchange
by: Allen, Tucker, et al.
Published: (2025)

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