scholarly journals Non-hyperuniform metastable states around a disordered hyperuniform state of densely packed spheres: stochastic density functional theory at strong coupling

Soft Matter ◽  
2021 ◽  
Author(s):  
Hiroshi Frusawa
Keyword(s):  
Density Functional Theory ◽  
Strong Coupling ◽  
Long Range ◽  
Power Law ◽  
Density Functional ◽  
Density Fluctuations ◽  
Metastable States ◽  
Functional Theory ◽  
Long Wavelength ◽  
Power Law Decay

Disordered and hyperuniform structures of densely packed spheres near and at jamming are characterized by vanishing of long-wavelength density fluctuations, or equivalently by long-range power-law decay of the direct correlation...

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 Interaction of H2O with the Platinum Pt (001), (011), and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections

2019 ◽  
Vol 123 (45) ◽  
pp. 27465-27476 ◽  
Author(s):  
Marietjie J. Ungerer ◽  
David Santos-Carballal ◽  
Abdelaziz Cadi-Essadek ◽  
Cornelia G. C. E. van Sittert ◽  
Nora H. de Leeuw
Keyword(s):  
Density Functional Theory ◽  
Long Range ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory
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