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
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
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