Self-consistent numerical-basis-set linear-combination-of-atomic-orbitals model for the study of solids in the local density formalism

1977 ◽  
Vol 15 (10) ◽  
pp. 4716-4737 ◽  
Author(s):  
Alex Zunger ◽  
A. J. Freeman
Keyword(s):  
Linear Combination ◽  
Local Density ◽  
Basis Set ◽  
Atomic Orbitals ◽  
Self Consistent

Basis set convergence of atomic axial tensors obtained from self‐consistent field calculations using London atomic orbitals

1994 ◽  
Vol 100 (9) ◽  
pp. 6620-6627 ◽  
Author(s):  
Keld L. Bak ◽  
Poul Jo/rgensen ◽  
Trygve Helgaker ◽  
Kenneth Ruud ◽  
Hans Jo/rgen Aa. Jensen
Keyword(s):  
Basis Set ◽  
Set Convergence ◽  
Atomic Orbitals ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Total Energy Calculation in α-SiO2 and β-Si3N4

1987 ◽  
Vol 105 ◽  
Author(s):  
Yongnian Xu ◽  
W. Y. Ching
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Local Density ◽  
Energy Calculation ◽  
Atomic Orbitals ◽  
Lattice Constants ◽  
Total Energy Calculation ◽  
Self Consistent ◽  
Total Energies ◽  
Cohesive Energies

AbstractThe self-consistent electronic structures and total energies for the crystalline α-SiO2 and β-Si3N4 are studied by means of the first-principles orthogonalized linear combination of atomic orbitals method. The calculated band structures are compared with the earlier non-self consistent results. The total energies in the local density approximation are evaluated as a function of lattice parameters. Reasonable values of equilibrium lattice constants and cohesive energies are obtained but the bulk modulus for α-SiO2 is overestimated.

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