English

Hyper-sparsity of the density matrix in a wavelet representation

Condensed Matter 2007-05-23 v1

Abstract

O(N) methods are based on the decay properties of the density matrix in real space, an effect sometimes refered to as near-sightedness. We show, that in addition to this near-sightedness in real space there is also a near-sightedness in Fourier space. Using a basis set with good localization properties in both real and Fourier space such as wavelets, one can exploit both localization properties to obtain a density matrix which exhibits additional sparseness properties compared to the scenario where one has a basis set with real space localization only. We will call this additional sparsity hyper-sparsity. Taking advantage of this hyper-sparsity, it is possible to represent very large quantum mechanical systems in a highly compact way. This can be done both for insulating and metallic systems and for arbitrarily accurate basis sets. We expect that hyper-sparsity will pave the way for O(N) calculations of large systems requiring many basis functions per atom, such as Density Functional calculations.

Keywords

Cite

@article{arxiv.cond-mat/9806069,
  title  = {Hyper-sparsity of the density matrix in a wavelet representation},
  author = {S. Goedecker and O. V. Ivanov},
  journal= {arXiv preprint arXiv:cond-mat/9806069},
  year   = {2007}
}

Comments

4 color figures, 3 normal figures

R2 v1 2026-07-22T12:04:26.110Z