Gutzwiller electronic structure calculations applied to transition metals: Kinetic energy gain with ferromagnetic order in bcc Fe

2014 ◽  
Vol 90 (12) ◽  
Author(s):  
Giovanni Borghi ◽  
Michele Fabrizio ◽  
Erio Tosatti
Keyword(s):  
Electronic Structure ◽  
Kinetic Energy ◽  
Transition Metals ◽  
Electronic Structure Calculations ◽  
Energy Gain ◽  
Ferromagnetic Order ◽  
Structure Calculations

Electronic Structure Calculations Using A Modified Thomas-Fermi Approximation

2011 ◽  
Vol 1370 ◽  
Author(s):  
Gregory C. Dente ◽  
Michael Tilton
Keyword(s):  
Electronic Structure ◽  
Energy Density ◽  
Kinetic Energy ◽  
Valence Electron ◽  
Closed Shell ◽  
Electronic Structure Calculations ◽  
Kinetic Energy Density ◽  
Group Iii ◽  
Thomas Fermi ◽  
Structure Calculations

ABSTRACTWe have recently developed an accurate and easily implemented approach to many-electron calculations, based on a modified Thomas-Fermi approximation. Specifically, we derived an electron density approximation, the first term of which is the Thomas-Fermi result, while the remaining terms substantially corrected the density near the nucleus. In a first application, we used the new density to accurately calculate the details of the self-consistent ion cores, as well as the ionization potentials for the outer s-orbital bound to the closed-shell ion core of the Group III, IV and V elements. Next, we demonstrated that the new density expression allows us to separate closed-shell core electron densities from valence electron densities. When we calculated the valence kinetic energy density, we showed that it separated into two terms: the first exactly cancelled the potential energy due to the ion core in the core region; the second was the residual kinetic energy density resulting from the envelopes of the valence electron orbitals. These features allowed us to write a functional for the total valence energy dependant only on the valence density. This equation provided the starting point for a large number of electronic structure calculations. Here, we used it to calculate the band structures of several Group IV and Group III-V semiconductors. We emphasize that this report only provides a summary; detailed derivations of all results are in Reference 5.

scholarly journals Real-space electronic structure calculations with full-potential all-electron precision for transition metals

2010 ◽  
Vol 82 (20) ◽  
Author(s):  
Tomoya Ono ◽  
Marcus Heide ◽  
Nicolae Atodiresei ◽  
Paul Baumeister ◽  
Shigeru Tsukamoto ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metals ◽  
Electronic Structure Calculations ◽  
Real Space ◽  
Full Potential ◽  
Structure Calculations

scholarly journals Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids

2001 ◽  
Vol 140 (3) ◽  
pp. 315-322 ◽  
Author(s):  
Chris-Kriton Skylaris ◽  
Arash A. Mostofi ◽  
Peter D. Haynes ◽  
Chris J. Pickard ◽  
Mike C. Payne
Keyword(s):  
Electronic Structure ◽  
Kinetic Energy ◽  
Electronic Structure Calculations ◽  
Real Space ◽  
Energy Evaluation ◽  
Structure Calculations
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