Structure and binding energies in van der Waals dimers: Comparison between density functional theory and correlated ab initio methods

2006 ◽  
Vol 419 (4-6) ◽  
pp. 333-339 ◽  
Author(s):  
Erin R. Johnson ◽  
Gino A. DiLabio
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Van Der Waals ◽  
Binding Energies ◽  
Ab Initio Methods ◽  
Functional Theory

Mechanisms of Diffusion and Dissociation of E-Centers in Silicon

2005 ◽  
Vol 237-240 ◽  
pp. 1129-1134
Author(s):  
Mariya G. Ganchenkova ◽  
V.A. Borodin ◽  
Risto M. Nieminen
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Kinetic Monte Carlo ◽  
Binding Energies ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Charge States

In this paper we discuss possible mechanisms of PV annealing in Si. Our approach includes a combination of density functional theory and lattice kinetic Monte-Carlo (LKMC) simulations. The density functional theory is used to find the binding energies and jump barriers for P-V pair at different separations (from one to three interatomic bonds between complex constituents) and in different charge states. The mobility of the complex is simulated by LKMC with event probabilities calculated based on the energies from ab-initio calculations. .

scholarly journals Glycerol adsorption on a defected Pt6/Pt(100) substrate: a density functional theory investigation within the D3 van der Waals correction

RSC Advances ◽  
2017 ◽  
Vol 7 (28) ◽  
pp. 17122-17127 ◽  
Author(s):  
Polina Tereshchuk ◽  
Rafael C. Amaral ◽  
Yohanna Seminovski ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Van Der Waals ◽  
Adsorption Properties ◽  
Functional Theory

We report an ab initio investigation to obtain an improved atomistic understanding of the adsorption properties of glycerol on a defected Pt6/Pt(100) substrate.

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