Total-energy differences: Sources of error in local-density approximations

1985 ◽  
Vol 31 (12) ◽  
pp. 7588-7602 ◽  
Author(s):  
O. Gunnarsson ◽  
R. O. Jones
Keyword(s):  
Total Energy ◽  
Local Density ◽  
Sources Of Error ◽  
Local Density Approximations

Total-energy local-density studies of theα-γphase transition in Ce

1986 ◽  
Vol 34 (1) ◽  
pp. 369-378 ◽  
Author(s):  
B. I. Min ◽  
H. J. F. Jansen ◽  
T. Oguchi ◽  
A. J. Freeman
Keyword(s):  
Total Energy ◽  
Local Density

Local Density Approximations for the Energy of a Periodic Coulomb Model

2003 ◽  
Vol 13 (08) ◽  
pp. 1185-1217 ◽  
Author(s):  
Olivier Bokanowski ◽  
Benoît Grebert ◽  
Norbert J. Mauser
Keyword(s):  
Kinetic Energy ◽  
Local Density ◽  
Exchange Energy ◽  
Asymptotic Approximations ◽  
Exchange Potential ◽  
Energy Term ◽  
Local Exchange ◽  
Coulomb Model ◽  
Local Density Approximations ◽  
Number Of Particles

We deal with local density approximations for the kinetic and exchange energy term, ℰ kin (ρ) and ℰ ex (ρ), of a periodic Coulomb model. We study asymptotic approximations of the energy when the number of particles goes to infinity and for densities close to the constant averaged density. For the kinetic energy, we recover the usual combination of the von-Weizsäcker term and the Thomas–Fermi term. Furthermore, we justify the inclusion of the Dirac term for the exchange energy and the Slater term for the local exchange potential.

Electronic Structure vs Phase in Al3V

1988 ◽  
Vol 141 ◽  
Author(s):  
J.-H. Xu
Keyword(s):  
Electronic Structure ◽  
Bulk Modulus ◽  
Total Energy ◽  
Crystal Structures ◽  
Lattice Constant ◽  
Density Of States ◽  
Phase Stability ◽  
Local Density ◽  
Young Modulus ◽  
Good Agreement

AbstractThe electronic structure of Al3V vs its two different crystal structures (DO22 and Ll2) were investigated using local density total energy approach. The calculated results of the total energy showed that in Al3V the tetragonal DO22 phase is energetically favored as compared to the cubic Ll2 phase, the total energy in the former case is about 60 mRy/F.U. lower than that in the later case. The calculated lattice constant (a=3.72 Å, c=8.20 Å) is in fairly good agreement with experiment (a=3.778 Å, c=8.326 Å),and the bulk modulus (1.3 Mbar) is comparable with the experimental Young modulus (150 GPa) for Al3Ti. Furthermore, it is interesting to note that the density of states at EF in the tetragonal DO22 phase (0.14 states/eV-F.U.) is about one order magnitude smaller than that in the Ll2 phase (2.89 states/eV-F.U.). The electronic structure of Al3V seems to be fairly satisfactory in explaining its phase stability.

scholarly journals Site-occupation embedding theory using Bethe ansatz local density approximations

2018 ◽  
Vol 97 (23) ◽  
Author(s):  
Bruno Senjean ◽  
Naoki Nakatani ◽  
Masahisa Tsuchiizu ◽  
Emmanuel Fromager
Keyword(s):  
Bethe Ansatz ◽  
Local Density ◽  
Site Occupation ◽  
Embedding Theory ◽  
Local Density Approximations

First-Principles Geometry Optimization of Polysilane

1988 ◽  
Vol 141 ◽  
Author(s):  
John W. Mintmire
Keyword(s):  
Total Energy ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Minimum Energy ◽  
Geometry Optimization ◽  
Functional Approach ◽  
Energy Structure ◽  
Atomic Orbitals ◽  
Local Density Functional

AbstractA first-principles approach is reviewed for calculating the total energy of chain polymers using a linear combination of atomic orbitals local-density functional approach. The geometry for the all-trans conformation of polysilane is optimized by finding the minimum energy structure using this method.

Structural, Electronic, and Magnetic Properties of Surfaces, Interfaces, and Superlattices

1985 ◽  
Vol 63 ◽  
Author(s):  
Arthur J. Freeman ◽  
C. L. Fu ◽  
T. Oguchi
Keyword(s):  
Total Energy ◽  
Density Functional ◽  
Local Density ◽  
Full Potential ◽  
Complex Materials ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Local Density Functional Theory ◽  
Flapw Method ◽  
Linearized Augmented Plane Wave

ABSTRACTAdvances in all-electron local density functional theory approaches to complex materials structure and properties made possible by the implementation of new computational/theoretical algorithms on supercomputers are exemplified in our full potential linearized augmented plane wave (FLAPW) method. In this total energy self-consistent approach, high numerical stability and precision (to 10 in the total energy) have been demonstrated in a study of the relaxation and reconstruction of transition metal surfaces. Here we demonstrate the predictive power of this method for describing the structural, magnetic and electronic properties of several systems (surfaces, overlayers, sandwiches, and superlattices).

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