scholarly journals On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

2013 ◽  
Vol 139 (15) ◽  
pp. 154702 ◽  
Author(s):  
Biswajit Santra ◽  
Jiří Klimeš ◽  
Alexandre Tkatchenko ◽  
Dario Alfè ◽  
Ben Slater ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
High Pressures ◽  
Van Der Waals ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Inclusive Density

scholarly journals Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials

2017 ◽  
Vol 19 (15) ◽  
pp. 10133-10139 ◽  
Author(s):  
Ariel Lozano ◽  
Bruno Escribano ◽  
Elena Akhmatskaya ◽  
Javier Carrasco
Keyword(s):  
Density Functional Theory ◽  
High Throughput ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Electroactive Materials ◽  
Computational Screening ◽  
Inclusive Density ◽  
Selection Of

This work provides solid guidance for the selection of accurate and robust vdW-inclusive methods for high-throughput computational screening of layered electroactive materials.

Assessment of van der Waals inclusive density functional theory methods for adsorption and selective dehydrogenation of formic acid on Pt(111) surface

2019 ◽  
Vol 21 (37) ◽  
pp. 21049-21056 ◽  
Author(s):  
Dingwang Yuan ◽  
Heting Liao ◽  
Wangyu Hu
Keyword(s):  
Density Functional Theory ◽  
Formic Acid ◽  
Density Functional ◽  
Van Der Waals ◽  
Catalytic Dehydrogenation ◽  
Dft Methods ◽  
Functional Theory ◽  
Inclusive Density

In this work, we studied the adsorption and catalytic dehydrogenation of formic acid (HCOOH) on Pt(111) surface using different van der Waals inclusive density functional theory (DFT) methods.

Exchange-Correlation Energy Densities and Response Potentials: Connection Between Two Definitions and Analytical Model for the Strong-Coupling Limit of a Stretched Bond

2019 ◽  
Author(s):  
S. Giarrusso ◽  
Paola Gori-Giorgi
Keyword(s):  
Density Functional Theory ◽  
Strong Coupling ◽  
Density Functional ◽  
Correlation Energy ◽  
Order Term ◽  
Strong Coupling Limit ◽  
Local Form ◽  
Coupling Constant ◽  
Functional Theory ◽  
Exchange Correlation

We analyze in depth two widely used definitions (from the theory of conditional probablity amplitudes and from the adiabatic connection formalism) of the exchange-correlation energy density and of the response potential of Kohn-Sham density functional theory. We introduce a local form of the coupling-constant-dependent Hohenberg-Kohn functional, showing that the difference between the two definitions is due to a corresponding local first-order term in the coupling constant, which disappears globally (when integrated over all space), but not locally. We also design an analytic representation for the response potential in the strong-coupling limit of density functional theory for a model single stretched bond.<br>

scholarly journals Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers

2003 ◽  
Vol 118 (3) ◽  
pp. 1044-1053 ◽  
Author(s):  
M. van Faassen ◽  
P. L. de Boeij ◽  
R. van Leeuwen ◽  
J. A. Berger ◽  
J. G. Snijders
Keyword(s):  
Density Functional Theory ◽  
Current Density ◽  
Density Functional ◽  
Time Dependent ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation
Sign in / Sign up

Export Citation Format

Share Document