Numerical atomic orbitals for linear scaling

Details Numerical atomic orbitals for linear scaling Numerical atomic orbitals for linear scaling

2001-04-10

arxiv.org/abs/cond-mat/0104170v1

Physics

Condensed Matter

Materials Science

9 pages with 2 encapsulated postscript figures, submitted to Phys. Rev. B

Scientific paper

10.1103/PhysRevB.64.235111

The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as needed for linear-scaling calculations, several schemes have been tried. The best performance is obtained for the basis sets generated according to a new scheme presented here, a flexibilization of previous proposals. The basis sets are tested versus converged plane-wave calculations on a significant variety of systems, including covalent, ionic and metallic. Satisfactory convergence (deviations significantly smaller than the accuracy of the underlying theory) is obtained for reasonably small basis sizes, with a clear improvement over previous schemes. The transferability of the obtained basis sets is tested in several cases and it is found to be satisfactory as well.

Affiliated with

Also associated with

No associations

Rating

Numerical atomic orbitals for linear scaling 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 Numerical atomic orbitals for linear scaling, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Numerical atomic orbitals for linear scaling will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-534357