Practical Methods for Ab Initio Calculations on Thousands of Atoms

Details Practical Methods for Ab Initio Calculations on Thousands of Atoms Practical Methods for Ab Initio Calculations on Thousands of Atoms

1999-02-25

arxiv.org/abs/cond-mat/9902343v1

Physics

Condensed Matter

11 pages, 5 figures. Submitted to the International Journal of Quantum Chemistry

Scientific paper

We describe recent progress in developing practical ab initio methods for which the computer effort is proportional to the number of atoms: linear scaling or O(N) methods. It is shown that the locality property of the density matrix gives a general framework for constructing such methods. We then describe our scheme, which operates within density functional theory. Efficient methods for reaching the electronic ground state are summarised, both for finding the density matrix, and in varying the localised orbitals.

Affiliated with

Also associated with

No associations

Rating

Practical Methods for Ab Initio Calculations on Thousands of Atoms 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 Practical Methods for Ab Initio Calculations on Thousands of Atoms, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Practical Methods for Ab Initio Calculations on Thousands of Atoms will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-321706