Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Variation problem, equivalent wave equation

The Kohn-Sham-Dirac equation (27) introduced in the last section is the basis of most relativistic electronic structure calculations in solid state theory. There are certain aspects which make the numerical solution of this four-component equation more involved than its non-relativistic coimterpart The Hamiltonian of the Kohn-Sham-Dirac equation is, unlike its Schrodinger equivalent and unlike the field-theoretical Hamiltonian (7) with the properly chosen normal order, not bounded below. In the limit of free, non-interacting particles the solutions of the Kohn-Sham-Dirac equation are plane waves with energies e(k) = cVk -I- c, where positive energies correspond to electrons and states with negative energy can be interpreted as positrons. For numerical procedures, which preferably use variational techniques to find electronic solutions, this property of the Dirac operator causes a severe problem, which can be circumvented by certain techniques like the application of a squared Dirac operator or a projection onto the properly chosen electronic states according to their above definition after Eq. (19). [Pg.732]


See other pages where Variation problem, equivalent wave equation is mentioned: [Pg.189]    [Pg.719]    [Pg.86]    [Pg.14]    [Pg.362]    [Pg.86]    [Pg.238]    [Pg.180]   
See also in sourсe #XX -- [ Pg.189 ]




SEARCH



Equivalent Equations

Problems Equivalents

Variation equation

Variation problem, equivalent

Variational equation

Variational problem

Wave equation

Waves wave equation

© 2024 chempedia.info