Copertina

Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Bi, Sheng, Carbogno, Christian, Zhang, Igor Ying, Scheffler, Matthias
Natura:	Preprint
Pubblicazione:	2024
Soggetti:	Materials Science Chemical Physics
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Improving XYG3-type Doubly Hybrid Approximation using Self-Interaction Corrected SCAN Density and Orbitals via the PZ-SIC Framework: the xDH@SCAN(SIC) Approach
di: Bi, Sheng, et al.
Pubblicazione: (2024)

Theoretical characterization of NV-like defects in 4H-SiC using ADAQ with the SCAN and r2SCAN meta-GGA functionals
di: Abbas, Ghulam, et al.
Pubblicazione: (2025)

Coupled-cluster theory for the ground state and for excitations
di: Grüneis, Andreas, et al.
Pubblicazione: (2024)

Crystal orbital overlap population based on all-electron ab initio simulation with numeric atom-centered orbitals and its application to chemical-bonding analysis in Li-intercalated layered materials
di: Takahara, Izumi, et al.
Pubblicazione: (2024)

Periodic implementation of the random phase approximation with numerical atomic orbitals and dual reciprocal space grids
di: Spadetto, Edoardo, et al.
Pubblicazione: (2025)

Wannier function localisation using Bloch intrinsic atomic orbitals
di: Zhu, Andrew, et al.
Pubblicazione: (2024)

Assessing Vibrational Frequencies of CO Adsorbed on Cerium Oxide Surfaces Using SCAN and r2SCAN Functionals
di: Contreras-Payares, Alexander, et al.
Pubblicazione: (2025)

Four center integrals for Coulomb interactions in small molecules
di: Goldstein, Garry
Pubblicazione: (2024)

Efficient Computation of the Long-Range Exact Exchange using an Extended Screening Function
di: Kokott, Sebastian, et al.
Pubblicazione: (2025)

olLOSC: Unified and efficient density functional approximation to correct delocalization error in molecules and periodic materials
di: Fan, Yichen, et al.
Pubblicazione: (2026)

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

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

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

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

Polarisation, Born Effective Charges, and Topological Invariants via a Berry-Phase Approach
di: Carbogno, Christian, et al.
Pubblicazione: (2025)

An atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS$_2$
di: Simon, J. Rika, et al.
Pubblicazione: (2024)

Efficient Band Structure Unfolding with Atom-centered Orbitals: General Theory and Application
di: Quan, Jingkai, et al.
Pubblicazione: (2025)

Equivariant neural network for Green's functions of molecules and materials
di: Dong, Xinyang, et al.
Pubblicazione: (2023)

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

Chemical interaction and molecular growth of a highly dipolar merocyanine molecule on metal surfaces: A photoelectron spectroscopy study
di: Oecal, Baris, et al.
Pubblicazione: (2024)

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

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

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

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

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

Matlantis-PFP v8: Universal Machine Learning Interatomic Potential with Better Experimental Agreements via r2SCAN Functional
di: Shinagawa, Chikashi, et al.
Pubblicazione: (2026)

Pyridyl-functionalized tripod molecules on Au(111): Interplay between H-bonding and metal coordination
di: Mohammad, Sajjan, et al.
Pubblicazione: (2024)

Are nonequilibrium effects relevant for chiral molecule discrimination?
di: Ravera, Federico, et al.
Pubblicazione: (2025)

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

Carrier Mobility of Strongly Anharmonic Materials from First Principles
di: Quan, Jingkai, et al.
Pubblicazione: (2024)

Frequency- and time-resolved second order quantum coherence function of IDTBT single-molecule fluorescence
di: Li, Quanwei, et al.
Pubblicazione: (2026)

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

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

Understanding and exploiting interfacial interactions between phosphonic acid functional groups and co-evaporated perovskites
di: Feeney, Thomas, et al.
Pubblicazione: (2024)

Gibbs free energies of Fe clusters can be approximated by Tolman correction to accurately model cluster nucleation and growth
di: Khrabry, Alexander, et al.
Pubblicazione: (2024)

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

Porous carbon nitride fullerenes: a novel family of porous cage molecules
di: Fthenakis, Zacharias G., et al.
Pubblicazione: (2024)

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

Natural orbitals and two-particle correlators as tools for analysis of effective exchange couplings in solids
di: Pokhilko, Pavel, et al.
Pubblicazione: (2023)

Core binding energies of solids with periodic EOM-CCSD
di: Vo, Ethan A., et al.
Pubblicazione: (2025)