A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems

Physics – Condensed Matter – Strongly Correlated Electrons

Scientific paper

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

5 pages, 2 figueres

Scientific paper

10.1063/1.3073053

An approximation for the exchange-correlation energy of reduced-density-matrix-functional theory was recently derived from a study of the homogeneous electron gas (N.N. Lathiotakis, N. Helbig, E.K.U. Gross, Phys. Rev. B 75, 195120 (2007)). In the present work, we show how this approximation can be extended appropriately to finite systems, where the Wigner Seitz radius r_s, the parameter characterizing the constant density of the electron gas, needs to be replaced. We apply the functional to a variety of molecules at their equilibrium geometry, and also discuss its performance at the dissociation limit. We demonstrate that, although originally derived from the uniform gas, the approximation performs remarkably well for finite systems.

No associations

LandOfFree

Say what you really think

Search LandOfFree.com for scientists and scientific papers. Rate them and share your experience with other people.

Rating

A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems 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 A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems will most certainly appreciate the feedback.

Rate now

     

Profile ID: LFWR-SCP-O-549793

  Search
All data on this website is collected from public sources. Our data reflects the most accurate information available at the time of publication.