Dresden 2003 – wissenschaftliches Programm

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HL: Halbleiterphysik

HL 14: Poster I

HL 14.74: Poster

Montag, 24. März 2003, 17:00–19:30, HSZ/P2

Wavefunction–based correlation calculations for extended systems: Determination of the quasi–particle band structure — •Viktor Bezugly and Uwe Birkenheuer — Max–Planck–Institut für Physik komplexer Systeme, Nöthnitzer Str. 38, 01187 Dresden, Germany

We present a systematic method for determining correlated wavefunctions of extended systems. It allows to fully exploit the power of quantum chemical programs designed for correlation calculations of finite molecules. Using localized Hartree–Fock orbitals we build up an effective Hamiltonian which can easily be transferred from finite to infinite systems. This way we are able to generate band structures where all correlation effects are taken into account. The matrix elements of the effective Hamiltonian are derived from clusters using an incremental scheme. To treat the correlation effects, multireference configuration interaction (MRCI) calculations are performed. trans–Polyacetylene is chosen as a test system.