A class of primal affine scaling algorithms

2011 ◽  
Author(s):  
F.G.M. Cunha ◽  
A.W.M. Pinto ◽  
P.R. Oliveira ◽  
J.X. da Cruz Neto
Keyword(s):  
Affine Scaling ◽  
Scaling Algorithms

Superlinear primal-dual affine scaling algorithms for LCP

1995 ◽  
Vol 69 (1-3) ◽  
pp. 311-333 ◽  
Author(s):  
R. D. C. Monteiro ◽  
S. J. Wright
Keyword(s):  
Affine Scaling ◽  
Dual Affine ◽  
Primal Dual ◽  
Scaling Algorithms

Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4

2019 ◽  
Author(s):  
Golokesh Santra ◽  
Nitai Sylvetsky ◽  
Gershom Martin
Keyword(s):  
Substantial Improvement ◽  
Viable Alternative ◽  
Mean Absolute Deviation ◽  
Dispersion Correction ◽  
Training Set ◽  
Weighted Mean ◽  
Absolute Deviation ◽  
Hybrid Functionals ◽  
Scaling Algorithms

We present a family of minimally empirical double-hybrid DFT functionals parametrized against the very large and diverse GMTKN55 benchmark. The very recently proposed wB97M(2) empirical double hybrid (with 16 empirical parameters) has the lowest WTMAD2 (weighted mean absolute deviation over GMTKN55) ever reported at 2.19 kcal/mol. However, our xrevDSD-PBEP86-D4 functional reaches a statistically equivalent WTMAD2=2.22 kcal/mol, using just a handful of empirical parameters, and the xrevDOD-PBEP86-D4 functional reaches 2.25 kcal/mol with just opposite-spin MP2 correlation, making it amenable to reduced-scaling algorithms. In general, the D4 empirical dispersion correction is clearly superior to D3BJ. If one eschews dispersion corrections of any kind, noDispSD-SCAN offers a viable alternative. Parametrization over the entire GMTKN55 dataset yields substantial improvement over the small training set previously employed in the DSD papers.

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