Data‐driven and constrained optimization of semi‐local exchange and nonlocal correlation functionals for materials and surface chemistry
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26872
Abstract: Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Here, we present an empirical approach to simultaneously optimize semi‐local exchange and nonlocal correlation of a density functional approximation… read more here.
Keywords: semi local; chemistry; exchange; exchange nonlocal ... See more keywords
On a two-step optimal Steffensen-type method: Relaxed local and semi-local convergence analysis and dynamical stability
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Mathematical Analysis and Applications"
DOI: 10.1016/j.jmaa.2018.08.007
Abstract: Abstract In this paper, we study on the local and semi-local convergence and dynamic of an iterative optimal two-step Steffensen's method. We study local convergence by using Lipschitz conditions and continuity of differentiable function F.… read more here.
Keywords: local semi; method; two step; local convergence ... See more keywords
Test of semilocal duality in a large NC framework
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DOI: 10.1103/physrevd.98.074033
Abstract: In this paper we test the semi-local duality based on the method of Ref.[1] for calculating final-state interactions at varying number of colors ($N_C$). We compute the amplitudes by dispersion relations that respect analyticity and… read more here.
Keywords: duality; semilocal duality; local duality; test ... See more keywords
LES wall modeling for heat transfer at high speeds
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DOI: 10.1103/physrevfluids.7.014608
Abstract: A practical application of universal wall scalings is near-wall turbulence modeling. In this paper, we exploit temperature’s semi-local scaling [Patel, Boersma, and Pecnik, Scalar statistics in variable property turbulent channel flows, Phys. Rev. Fluids, 2017,… read more here.
Keywords: wall; aerodynamic heating; local scaling; eddy conductivity ... See more keywords