Berlin 2012 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 73: Focussed session: Frontiers of electronic structure theory: Strong correlations from first principles V (jointly with TT)

O 73.2: Vortrag

Donnerstag, 29. März 2012, 16:30–16:45, HE 101

generator coordinate method to recover residual correlation energy — •Daniel Rohr and Gustavo Scuseria — Rice University, Houston, Texas, USA

Building on previous work in our group [1] we explore the possibilities to recover the residual correlation energy with the generator coordinate method (GCM). GCM allows for the expansion of the wave function in a set of non-orthogonal functions. In addition, the expansion functions may not be single slater determinants but rather multi-determinantal wave functions.

As input for the GCM we use wave functions generated by Projected Quasiparticle Theory (PQT) presented in the talk “Symmetry Breaking and Restoration in Electronic Structure Theory”. The wave functions generated by PQT are multi-determinantal and non-orthogonal.

We explore the prospects of GCM to recover the residual correlation energy, not captured by PQT. Different generator coordinates are investigated for model hamiltonians and small test systems.

[1] Projected Quasiparticle Theory for Molecular Electronic Structure, G. E. Scuseria, C. A. Jimenez-Hoyos, T. M. Henderson, J.K. Ellis, and K. Samanta, J. Chem. Phys. 135, 124108 (2011).

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