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Schlagwörter:
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MPIPKS:
Electronic structure
Zusammenfassung:
Wavefunctions for large interacting electron systems lose their meaning due to an exponential growth of the dimensions of Hilbert space with increasing electron number. In order to base electronic-structure calculations for solids on wavefunctions instead on density functional theory one has to resolve this exponential wall problem (EWP). It is shown that the origin of it is the multiplicative character of a wavefunction with respect to independent systems A and B, i.e., ψA/B = ψA ⨂ ψB. The EWP is avoided, if we characterize the system by an additive quantity like an action instead. This can be done by describing the system through the fluctuations of a mean-field state imposed by the interactions. The operators defining these fluctuations span an operator- or Liouville space. In order to obtain additive quantities the metric in Liouville space must be a special one, i.e., based on cumulants. The situation resembles the one of a classical gas, where the interaction contributions to the energy are included by a linked cluster expansion. In this way the EWP is avoided and one obtains a solid basis for wavefunction-based electronic-structure calculations of large systems. Examples are given for the application of the theory.
