Interaction between n-Alkane Chains:  Applicability of the Empirically Corrected Density Functional Theory for Van der Waals Complexes

2007 ◽  
Vol 3 (3) ◽  
pp. 755-763 ◽  
Author(s):  
Annick Goursot ◽  
Tzonka Mineva ◽  
Ruslan Kevorkyants ◽  
Dahbia Talbi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Complexes ◽  
Functional Theory

Nonempirical density-functional theory for van der Waals interactions

2010 ◽  
Vol 88 (11) ◽  
pp. 1057-1062 ◽  
Author(s):  
Axel D. Becke ◽  
Alya A. Arabi ◽  
Felix O. Kannemann
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Van Der Waals ◽  
Van Der Waals Complexes ◽  
Basis Sets ◽  
Generalized Gradient ◽  
Dispersion Energy ◽  
Functional Theory ◽  
Grid Based

In previous work, Kannemann and Becke [ J. Chem. Theory Comput. 5, 719 (2009) and J. Chem. Theory Comput. 6, 1081 (2010) ] have demonstrated that the generalized gradient approximations (GGAs) of Perdew and Wang for exchange [Phys. Rev. B 33, 8800 (1986)] and Perdew, Burke, and Ernzerhof for correlation [Phys. Rev. Lett. 77, 3865 (1996)] , plus the dispersion density functional of Becke and Johnson [J. Chem. Phys. 127, 154108 (2007)] , comprise a nonempirical density-functional theory of high accuracy for thermochemistry and van der Waals complexes. The theory is nonempirical except for two universal cutoff parameters in the dispersion energy. Our calculations so far have been grid-based and have employed the local density approximation (LDA) for the orbitals. In this work, we employ orbitals from self-consistent GGA calculations using Gaussian basis sets. The results, on a benchmark set of 65 van der Waals complexes, are similar to our grid-based post-LDA results. This work sets the stage for van der Waals force computations and geometry optimizations.

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