Regensburg 2004 – scientific programme

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TT: Tiefe Temperaturen

TT 32: Theoretische Modelierung von Materialien mit korrelierten Elektronen

TT 32.2: Talk

Friday, March 12, 2004, 10:30–10:45, H18

A wavefunction-based quantum chemical method for infinite systems — •Beate Paulus — Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Straße 38, D-01187 Dresden

Wave-function based quantum chemical methods are applied to the infinite system using an incremental scheme to partitioning the correlation energy. After the success for a wide range of semiconductors [1] and insulators even such weakly bound as rare gas crystals [2], the method is extended to strongly correlated metallic systems [3]. As example we present the cohesive energy of mercury, where the binding is entirely due to correlations. [1] B. Paulus, P. Fulde and H. Stoll,Phys. Rev. B 54 (1996) 2556 [2] K. Rosciszewski, B. Paulus, P. Fulde, and H. Stoll,Phys. Rev. B 60 (1999) 7905 [3] B. Paulus, Chem. Phys. Lett. 371 (2003) 7