scholarly journals Nonequilibrium thermodynamics in the strong coupling and non-Markovian regime based on a reaction coordinate mapping

2016 ◽  
Vol 18 (7) ◽  
pp. 073007 ◽  
Author(s):  
Philipp Strasberg ◽  
Gernot Schaller ◽  
Neill Lambert ◽  
Tobias Brandes
Keyword(s):  
Strong Coupling ◽  
Nonequilibrium Thermodynamics ◽  
Reaction Coordinate ◽  
Coordinate Mapping ◽  
Markovian Regime

In pursuit of bifunctional catalytic activity in PdS2 pseudo-monolayer through reaction coordinate mapping

Nano Energy ◽  
2018 ◽  
Vol 49 ◽  
pp. 283-289 ◽  
Author(s):  
Deepashri Saraf ◽  
Sudip Chakraborty ◽  
Anjali Kshirsagar ◽  
Rajeev Ahuja
Keyword(s):  
Catalytic Activity ◽  
Reaction Coordinate ◽  
Coordinate Mapping

scholarly journals Pushing the limits of the reaction-coordinate mapping

2019 ◽  
Vol 151 (9) ◽  
pp. 094107 ◽  
Author(s):  
Luis A. Correa ◽  
Buqing Xu ◽  
Benjamin Morris ◽  
Gerardo Adesso
Keyword(s):  
Reaction Coordinate ◽  
Coordinate Mapping

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>

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