Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects

2006 ◽  
Vol 8 (38) ◽  
pp. 4398 ◽  
Author(s):  
Tobias Schwabe ◽  
Stefan Grimme
Keyword(s):  
Density Functionals ◽  
Correlation Effects ◽  
Local Correlation ◽  
Large Molecules ◽  
Non Local

scholarly journals Designing new SRP density functionals including non-local vdW-DF2 correlation for H2 + Cu(111) and their transferability to H2 + Ag(111), Au(111) and Pt(111)

2021 ◽  
Author(s):  
Egidius W. F. Smeets ◽  
Geert-Jan Kroes
Keyword(s):  
Transition Metal ◽  
Metal Surfaces ◽  
Accurate Description ◽  
Density Functionals ◽  
Local Correlation ◽  
Transition Metal Surfaces ◽  
Non Local

Non-local correlation is a key ingredient for a chemically accurate description of hydrogen interacting with transition metal surfaces.

scholarly journals Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

2017 ◽  
Vol 19 (21) ◽  
pp. 13481-13487 ◽  
Author(s):  
J. C. Sancho-García ◽  
É. Brémond ◽  
M. Savarese ◽  
A. J. Pérez-Jiménez ◽  
C. Adamo
Keyword(s):  
Density Functionals ◽  
Local Correlation ◽  
Non Local

The PBE-QIDH and SOS1-PBE-QIDH double-hybrid density functionals are merged with a pair of dispersion corrections, namely the pairwise additive D3(BJ) and the non-local correlation functional VV10, leading to the corresponding dispersion-corrected models.

scholarly journals Double-well potential energy surface in the interaction between h-BN and Ni(111)

2019 ◽  
Vol 21 (21) ◽  
pp. 10888-10894
Author(s):  
Jorge Ontaneda ◽  
Francesc Viñes ◽  
Francesc Illas ◽  
Ricardo Grau-Crespo
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Density Functional ◽  
Energy Surface ◽  
Density Functional Theory Calculations ◽  
Dispersion Forces ◽  
Local Correlation ◽  
Functional Theory ◽  
Non Local ◽  
Double Well Potential

Density functional theory calculations with non-local correlation functionals, properly accounting for dispersion forces, predict the presence of two minima in the interaction energy between h-BN and Ni(111).

scholarly journals Information Entropy Squeezing and Non-local Correlation Between a Two-Level Atom and Two-Mode Field Under the Classical Field Effect

2020 ◽  
Vol 8 ◽  
Author(s):  
E. M. Khalil ◽  
Sayed Abdel-Khalek ◽  
Waad Albogami ◽  
Jamel Bouslimi ◽  
Sayed M. Abo-Dahab ◽  
...  
Keyword(s):  
Information Entropy ◽  
Field Effect ◽  
Classical Field ◽  
Local Correlation ◽  
Entropy Squeezing ◽  
Mode Field ◽  
Level Atom ◽  
Non Local
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