Dresden 2003 – scientific programme

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TT: Tiefe Temperaturen

TT 13: Systeme korrelierter Elektronen: Theorie II

TT 13.5: Talk

Wednesday, March 26, 2003, 15:45–16:00, HSZ304

b-initio quantum chemical calculations for the electronic correlations in metals — •Paulus Beate — Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Str. 38, 01187 Dresden

Ab-initio electron correlation calculations based on quantum chemical methods are successfully applied to a metallic system. As a test system we select one-dimensional Li_n rings up to n=62. The correlation energy is determined within an incremental scheme, where the individual energy increments are calculated with local orbitals. Different kinds of localization procedures are tested. With this quantum chemical description of the metallic system we can now describe the metal-insulator-transtion of the system while enlarging the lattice constant, following the original ideas of Mott. On the other hand the description of the Peierls-transition is possibly via dimerization of the system.