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Algorithm constructing Hamiltonian matrix elements

Finally, algorithms have been developed which incorporate electron correlation effects explicitly in wave function based band theory for crystalline solids [16, 17]. These algorithms construct the many-electron Hamiltonian matrix for a periodic system by extracting the matrix elements from calculations on finite embedded clusters. In this way the incorporation of correlation effects leads to many-electron energy bands, not only associated with hole states and added-electron states but also with excited states. More recently, Pisani and co-workers [18] introduced a post-Hartree-Fock program based on periodic local second order Mpller-Plesset perturbation theory. [Pg.197]


See other pages where Algorithm constructing Hamiltonian matrix elements is mentioned: [Pg.180]    [Pg.63]    [Pg.74]    [Pg.177]    [Pg.359]    [Pg.140]    [Pg.136]    [Pg.77]    [Pg.89]    [Pg.143]    [Pg.303]   
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