Decay properties of spectral projectors with applications to electronic structure

Details Decay properties of spectral projectors with applications to electronic structure Decay properties of spectral projectors with applications to electronic structure

2012-03-18

arxiv.org/abs/1203.3953v1

Mathematics

Numerical Analysis

63 pages, 13 figures

Scientific paper

Motivated by applications in quantum chemistry and solid state physics, we apply general results from approximation theory and matrix analysis to the study of the decay properties of spectral projectors associated with large and sparse Hermitian matrices. Our theory leads to a rigorous proof of the exponential off-diagonal decay ("nearsightedness") for the density matrix of gapped systems at zero electronic temperature in both orthogonal and non-orthogonal representations, thus providing a firm theoretical basis for the possibility of linear scaling methods in electronic structure calculations for non-metallic systems. We further discuss the case of density matrices for metallic systems at positive electronic temperature. A few other possible applications are also discussed.

Affiliated with

Also associated with

No associations

Rating

Decay properties of spectral projectors with applications to electronic structure does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Decay properties of spectral projectors with applications to electronic structure, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Decay properties of spectral projectors with applications to electronic structure will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-617510