Density functional calculation of the photoabsorption spectrum of simple metal clusters: Beyond the local-density approximation and jellium model

1994 ◽  
Vol 69 (5) ◽  
pp. 1037-1044 ◽  
Author(s):  
J. A. Alonso ◽  
A. Rubio ◽  
L. C. Balbas
Keyword(s):  
Local Density Approximation ◽  
Density Functional ◽  
Metal Clusters ◽  
Local Density ◽  
Density Approximation ◽  
Jellium Model ◽  
Density Functional Calculation ◽  
Simple Metal ◽  
Photoabsorption Spectrum

ELECTRONIC AND DYNAMICAL PROPERTIES OF MgB2 AND RELATED COMPOUNDS

2002 ◽  
Vol 16 (11n12) ◽  
pp. 1563-1569 ◽  
Author(s):  
G. PROFETA ◽  
A. CONTINENZA ◽  
F. BERNARDINI ◽  
G. SATTA ◽  
S. MASSIDDA
Keyword(s):  
Density Functional Theory ◽  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Density Approximation ◽  
Superconducting Properties ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dynamical Properties ◽  
Related Compounds

We report a detailed study of the electronic and dynamical properties of MgB2 , BeB2 and of the AlMgB4 superlattice, within the local density approximation to the density functional theory. On the basis of our results we discuss the superconducting properties of these systems, and point to the high T c in MgB2 as a fortunate combination of events.

THE PROBLEM OF THE BAND GAP IN LDA CALCULATIONS

2007 ◽  
Vol 14 (03) ◽  
pp. 481-487 ◽  
Author(s):  
I. N. YAKOVKIN ◽  
P. A. DOWBEN
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Band Gap ◽  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Fine Tuning ◽  
Density Approximation ◽  
Functional Theory ◽  
Basic Physics

In calculating band structure, the local density approximation and density functional theory are widely popular and do reproduce a lot of the basic physics. Regrettably, without some fine tuning, the local density approximation and density functional theory do not generally get the details of the experimental band structure correct, in particular the band gap in semiconductors and insulators is generally found to be too small when compared with experiment. For experimentalists using commercial packages to calculate the electronic structure of materials, some caution is indicated, as some long-standing problems exist with the local density approximation and density functional theory.

Quantum mechanics II–many body systems

2018 ◽  
Author(s):  
Joseph F. Boudreau ◽  
Eric S. Swanson
Keyword(s):  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Slater Determinant ◽  
Density Approximation ◽  
Many Body ◽  
Hartree Fock ◽  
Separation Of Scales ◽  
Many Body Systems ◽  
Molecular Computations

Chapter 23 develops formalism relevant to atomic and molecular electronic structure. A review of the product Ansatz, the Slater determinant, and atomic configurations is followed by applications to small atoms. Then the self-consistent Hartree-Fock method is introduced and applied to larger atoms. Molecular structure is addressed by introducing an adiabatic separation of scales and the construction of molecular orbitals. The use of specialized bases for molecular computations is also discussed. Density functional theory and its application to complicated molecules is introduced and the local density approximation and the Kohn-Sham procedure for solving the functional equations are explained. Techniques for moving beyond the local density approximation are briefly reviewed.

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