scholarly journals Relativistic density functional theory with finite-light-speed correction for the Coulomb interaction: a non-relativistic-reduction-based approach

2020 ◽  
Vol 53 (21) ◽  
pp. 215002
Author(s):  
Tomoya Naito ◽  
Ryosuke Akashi ◽  
Haozhao Liang ◽  
Shinji Tsuneyuki
Keyword(s):  
Density Functional Theory ◽  
Coulomb Interaction ◽  
Density Functional ◽  
Functional Theory ◽  
Light Speed ◽  
Relativistic Reduction

scholarly journals Adsorption and dissociation behavior of H2 on PuH2 (100), (110) and (111) surfaces: a density functional theory+U study

RSC Advances ◽  
2020 ◽  
Vol 10 (33) ◽  
pp. 19576-19586
Author(s):  
Wenhua Luo ◽  
Lei Wan ◽  
Gan Li ◽  
Tao Gao
Keyword(s):  
Density Functional Theory ◽  
Coulomb Interaction ◽  
Density Functional ◽  
Theory U ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Adsorption And Dissociation

The density functional theory (DFT) and DFT plus correction for on-site Coulomb interaction (DFT+U) method were performed to investigate the adsorption and dissociation of H2 on PuH2 (100), (110) and (111) surfaces.

Development of Density Functional Theory for Plasmon-Assisted Superconductivity

2014 ◽  
Vol 95 ◽  
pp. 186-195
Author(s):  
Ryotaro Arita ◽  
Ryosuke Akashi
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Coulomb Interaction ◽  
Present Method ◽  
Density Functional ◽  
Low Energy ◽  
Dynamical Structure ◽  
Unconventional Superconductivity ◽  
Functional Theory ◽  
Charge Fluctuations

A new scheme of density functional theory (DFT) for unconventional superconductivity is reviewed.To include the effect of charge fluctuations such as low-energy plasmons or excitons, we extendthe conventional formalism of superconducting DFT where the dynamical structure of the screened Coulomb interaction is neglected.We applied the present method to fcc Li under high pressure. We show that the agreement between thetheory and experiment is considerably improved. The present result indicates that plasmons cancooperate with phonons and enhance the pairing instability.

Adsorption of Aun (n = 1–4) clusters on Fe3O4(001) B-termination

RSC Advances ◽  
2015 ◽  
Vol 5 (56) ◽  
pp. 45446-45453 ◽  
Author(s):  
Xiaohu Yu ◽  
Xuemei Zhang ◽  
Shengguang Wang ◽  
Gang Feng
Keyword(s):  
Density Functional Theory ◽  
Coulomb Interaction ◽  
Density Functional ◽  
Functional Theory ◽  
Hubbard Parameter

The adsorption of Aun (n = 1–4) clusters on stoichiometric, reduced and hydrated Fe3O4(001) B-terminations were studied using the GGA density functional theory including the Hubbard parameter (U) to describe the on-site Coulomb interaction.

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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