English

Wavefunctions for large electronic systems

Chemical Physics 2017-05-31 v2

Abstract

Wavefunctions for large electron numbers suffer from an exponential growth of the Hilbert space which is required for their description. In fact, as pointed out by W. Kohn, for electron numbers N>N0N > N_0 where N0103N_0 \approx 10^3 they become meaningless (exponential wall problem). Nevertheless, despite of the enormous successes of density functional theory, one would also like to develop electronic structure calculations for large systems based on wavefunctions. This is possible if one defines the latter in Liouville space with a cumulant metric rather than in Hilbert space. The cluster expansion of the free energy of a classical monoatomic gas makes it plausible that cumulants are a proper tool for electronic structure calculations.

Keywords

Cite

@article{arxiv.1705.08144,
  title  = {Wavefunctions for large electronic systems},
  author = {Peter Fulde},
  journal= {arXiv preprint arXiv:1705.08144},
  year   = {2017}
}

Comments

9 pages, 2 figures

R2 v1 2026-06-22T19:55:56.500Z