Asymmetric-dimer reconstruction and semiconducting properties of Mg2Si(100) surfaces: Prediction from meta-GGA and hybrid functional study
Sign Up to like & getrecommendations! Published in 2019 at "Solid State Sciences"
DOI: 10.1016/j.solidstatesciences.2019.106030
Abstract: Abstract Mg2Si is an important semiconducting silicide material with promising applications in optoelectronics, thermoelectrics, and photovoltaics. Mg2Si(001)-(1 × 1) surfaces have been suggested to be metallic from density functional (DFT) studies performed within local density (LDA) and… read more here.
Keywords: reconstruction; mg2si 100; hybrid functional; meta gga ... See more keywords
Meta-GGA Density Functional Calculations on Atoms with Spherically Symmetric Densities in the Finite Element Formalism
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.3c00183
Abstract: Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To reach the best accuracy… read more here.
Keywords: density; meta gga; basis; functional calculations ... See more keywords
Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc04711d
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Science"
DOI: 10.1039/c6sc04711d
Abstract: We have used ab initio molecular dynamics (AIMD) to characterize water properties using two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M-rV, and compared their performance against a standard GGA corrected for dispersion, revPBE-D3, at… read more here.
Keywords: meta gga; molecular dynamics; gga functionals; gga ... 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