Density-functional theory of pair correlations in metallic hydrogen

1998 ◽  
Vol 57 (1) ◽  
pp. 211-223 ◽  
Author(s):  
Hong Xu ◽  
Jean-Pierre Hansen
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metallic Hydrogen ◽  
Functional Theory ◽  
Pair Correlations

scholarly journals The Pseudopotential Approach within Density-Functional Theory: The Case of Atomic Metallic Hydrogen

2020 ◽  
Vol 5 (4) ◽  
pp. 74
Author(s):  
Jin Zhang ◽  
Jeevake Attapattu ◽  
Jeffrey M. McMahon
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Phonon Dispersion ◽  
Metallic Phase ◽  
Metallic Hydrogen ◽  
Spectral Functions ◽  
Functional Theory ◽  
Phonon Dispersion Curves ◽  
Pseudopotential Approach ◽  
Critical Temperature Tc

Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The standard use of pseudopotentials in density-functional theory are compared with full Coulomb-potential, all-electron linear muffin-tin orbital calculations. Quantitatively similar results are found as far as internal energies are concerned. Larger differences are found for phase-transition pressures; significant enough to affect the phase diagram. Electron–phonon spectral functions α2F(ω) also show significant differences. Against expectation, the estimated superconducting critical-temperature Tc of the first atomic metallic phase I41/amd (Cs-IV) at 500 GPa is actually higher.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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