The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26985
Abstract: This work is focused on evaluating the performance of exchange‐correlation functionals from density functional theory in providing descriptor values derived from the electron density of saddle point structures (transition states) in chemical reactions. The properties… read more here.
Keywords: performance exchange; correlation functionals; exchange; electron density ... See more keywords
Comparison of performance of van der Waals-corrected exchange-correlation functionals for interlayer interaction in graphene and hexagonal boron nitride
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2016.11.011
Abstract: Abstract Exchange-correlation functionals with corrections for van der Waals interactions (PBE-D2, PBE-D3, PBE-D3(BJ), PBE-TS, optPBE-vdW and vdW-DF2) are tested for graphene and hexagonal boron nitride, both in the form of bulk and bilayer. The characteristics… read more here.
Keywords: van der; boron nitride; hexagonal boron; correlation functionals ... See more keywords
Assessing exchange-correlation functionals for elasticity and thermodynamics of α-ZrW2O8: A density functional perturbation theory study
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.03.025
Abstract: Abstract Elastic and thermodynamic properties of negative thermal expansion (NTE) α -ZrW 2 O 8 have been calculated using PBEsol and PBE exchange-correlation functionals within the framework of density functional perturbation theory (DFPT). Measured elastic… read more here.
Keywords: density functional; functional perturbation; thermodynamics; correlation functionals ... See more keywords
Colle-Salvetti type correlation functionals for two-dimensional quantum dot systems
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.01.056
Abstract: Abstract Colle-Salvetti type energy functionals for dynamical correlation are constructed for two-dimensional quantum systems. These correlation functionals depend on the 2D-Becke88 exchange energy functional and contain a progressive part which can be updated by taking… read more here.
Keywords: dot systems; correlation; correlation functionals; quantum dot ... See more keywords
Accurate predictions of chemical shifts with the rSCAN and r2SCAN mGGA exchange-correlation functionals.
Sign Up to like & getrecommendations! Published in 2024 at "Faraday discussions"
DOI: 10.1039/d4fd00142g
Abstract: We benchmark the rSCAN and r2SCAN exchange-correlation functionals by comparing the Nuclear Magnetic Resonance (NMR) magnetic shieldings predicted by Density Functional Theory (DFT) to experimentally observed chemical shifts of halide and oxide inorganic compounds. Significant… read more here.
Keywords: correlation; rscan r2scan; correlation functionals; chemical shifts ... See more keywords
Superconductivity in LaO: a density functional theory study with local, semilocal, and nonlocal exchange-correlation functionals
Sign Up to like & getrecommendations! Published in 2024 at "Physica Scripta"
DOI: 10.1088/1402-4896/ad80de
Abstract: We studied the dynamical, electronic, and superconducting properties of LaO using a local (PZ), a semilocal (PBE), and three nonlocal correlation functionals (rVV10, vdW-DF2, and vdW-DF3) of the density-functional theory. We concluded that the nonlocal… read more here.
Keywords: correlation; local semilocal; correlation functionals; functional theory ... See more keywords
Equation of state measurements of dense krypton up to the insulator-metal transition regime: Evaluating the exchange-correlation functionals
Sign Up to like & getrecommendations! Published in 2021 at "Physical Review B"
DOI: 10.1103/physrevb.103.014109
Abstract: Motivated by the poor understanding of the applicability of new exchange-correlation (XC) functionals to warm dense matter (WDM), we designed and performed multiple-shock reverberation compression experiments on dense krypton to evaluate explicitly the implications of… read more here.
Keywords: insulator metal; exchange correlation; regime; krypton ... See more keywords
Hierarchy of exchange-correlation functionals in computing lattice thermal conductivities of rocksalt and zinc-blende semiconductors
Sign Up to like & getrecommendations! Published in 2024 at "Physical Review B"
DOI: 10.1103/physrevb.110.035205
Abstract: Lattice thermal conductivity ($\kappa_{\rm L}$) is a crucial characteristic of crystalline solids with significant implications for practical applications. While the higher order of anharmonicity of phonon gas model is commonly used for explaining extraordinary heat… read more here.
Keywords: phonon; lattice thermal; correlation functionals; order ... See more keywords
Deorbitalized meta-GGA exchange-correlation functionals in solids
Sign Up to like & getrecommendations! Published in 2018 at "Physical Review B"
DOI: 10.1103/physrevb.98.115161
Abstract: A procedure for removing explicit orbital dependence from meta-generalized-gradient approximation (meta-GGA) exchange-correlation functionals by converting them into Laplacian-dependent functionals recently was developed by us and shown to be successful in molecules. It uses an approximate… read more here.
Keywords: meta gga; correlation functionals; meta; gga exchange ... See more keywords