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Derivation orbital Euler-Lagrange equations

Orbital Euler-Lagrange equations are determined by functional derivatives... [Pg.65]

It is assumed that Ec is so defined that the functional E is minimized for ground states. Ground-state orbital functions and the density function are determined by Euler-Lagrange equations expressed in terms of functional derivatives of E. For any density or orbital functional, with fixed n, infinitesimal orbital variations determine the functional variation... [Pg.4]

As the electronic energy is a function of the nuclear positions as well as function of the orbitals (/ , its derivative is taken with respect to the nuclear positions but also with respect to the wavefunction. The Euler-Lagrange equations then read... [Pg.115]


See other pages where Derivation orbital Euler-Lagrange equations is mentioned: [Pg.157]    [Pg.2]    [Pg.10]    [Pg.55]    [Pg.73]    [Pg.436]   
See also in sourсe #XX -- [ Pg.9 ]




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