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Numerical calculations Continuity equation, molecular systems

The k appears as a parameter in the equation similarly to the nuclear positions in molecular Hartree-Fock theory. The solutions are continuous as a function of k, and provide a range of energies called a band, with the total energy per unit cell being calculated by integrating over k space. Fortunately, the variation with k is rather slow for non-metaUic systems, and the integration can be done numerically by including relatively few points. Note that the presence of the phase factors in eq. (3.76) means that the matrices in eq. (3.79) are complex quantities. [Pg.114]


See other pages where Numerical calculations Continuity equation, molecular systems is mentioned: [Pg.266]    [Pg.443]    [Pg.288]    [Pg.288]    [Pg.147]    [Pg.195]    [Pg.902]    [Pg.1316]    [Pg.334]    [Pg.364]    [Pg.493]    [Pg.165]   


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Continuation equation

Continuous equation

Continuous system

Equations continuity equation

Equations systems

Equations—continued

Molecular Continuous

Molecular calculated

Molecular calculations

Molecular continuity

Molecular equations

Numerals—continued

Numeric calculation

Numerical calculations

Numerical equation

Numerical system

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