Ab initio calculation of interatomic force constants in H6Si2O7 and the bulk modulus of ? quartz and ? cristobalite

1980 ◽  
Vol 6 (4) ◽  
pp. 305-312 ◽  
Author(s):  
M. D. Newton ◽  
M. O'Keeffe ◽  
G. V. Gibbs
Keyword(s):  
Bulk Modulus ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Force Constants ◽  
Interatomic Force

AB-INITIO CALCULATION OF CORRELATION EFFECTS IN METALLIC LITHIUM

1993 ◽  
Vol 07 (01n03) ◽  
pp. 258-261
Author(s):  
ANDREA HEILINGBRUNNER ◽  
GERNOT STOLLHOFF
Keyword(s):  
Binding Energy ◽  
Bulk Modulus ◽  
Ab Initio ◽  
Ground State ◽  
Ab Initio Calculation ◽  
Correlation Effects ◽  
Charge Fluctuations ◽  
Hartree Fock ◽  
Metallic Lithium ◽  
Local Operators

We present an ab initio calculation of the correlation effects in metallic lithium. The calculation is carried out based on the use of local operators (Local Ansatz), where correlations are included as corrections to the Hartree-Fock (HF) ground state. We investigate the strength of longer range correlations and their dependance on distance, which allows us to discuss complementary findings to LDA results. The correlation contributions to the binding energy are extracted. The missing longer range correlations can be estimated. Effects of correlations on the bulk modulus, lattice constant and charge fluctuations are analysed. The structural phases of Li with bcc- and fcc-symmetry are compared.

Ab Initio Calculation of Harmonic Force Constants

1966 ◽  
Vol 44 (6) ◽  
pp. 2480-2487 ◽  
Author(s):  
David M. Bishop ◽  
Milan Randic̆
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Force Constants ◽  
Harmonic Force
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