High-order density-matrix perturbation theory

Details High-order density-matrix perturbation theory High-order density-matrix perturbation theory

2003-07-24

arxiv.org/abs/cond-mat/0307603v1

Physics

Condensed Matter

Materials Science

4 pages

Scientific paper

10.1103/PhysRevB.68.161101

We present a simple formalism for the calculation of the derivatives of the electronic density matrix at any order, within density functional theory. Our approach, contrary to previous ones, is not based on the perturbative expansion of the Kohn-Sham wavefunctions. It has the following advantages: (i) it allows a simple derivation for the expression for the high order derivatives of the density matrix; (ii) in extended insulators, the treatment of uniform-electric-field perturbations and of the polarization derivatives is straightforward.

Affiliated with

Also associated with

No associations

Rating

High-order density-matrix perturbation theory 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 High-order density-matrix perturbation theory, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and High-order density-matrix perturbation theory will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-367459