Revised Periodic Boundary Conditions: Fundamentals, Electrostatics, and the Tight-Binding Approximation

Details Revised Periodic Boundary Conditions: Fundamentals, Electrostatics, and the Tight-Binding Approximation Revised Periodic Boundary Conditions: Fundamentals, Electrostatics, and the Tight-Binding Approximation

2011-10-18

arxiv.org/abs/1110.3890v1

Phys. Rev. B 84, 155431 (2011)

Physics

Condensed Matter

Materials Science

17 pages, 5 figures, 2 tables

Scientific paper

10.1103/PhysRevB.84.155431

Many nanostructures today are low-dimensional and flimsy, and therefore get easily distorted. Distortion-induced symmetry-breaking makes conventional, translation-periodic simulations invalid, which has triggered developments for new methods. Revised periodic boundary conditions (RPBC) is a simple method that enables simulations of complex material distortions, either classically or quantum-mechanically. The mathematical details of this easy-to-implement approach, however, have not been discussed before. Therefore, in this paper we summarize the underlying theory, present the practical details of RPBC, especially related to a non-orthogonal tight-binding formulation, discuss selected features, electrostatics in particular, and suggest some examples of usage. We hope this article to give more insight to RPBC, to help and inspire new software implementations capable of exploring the physics and chemistry of distorted nanomaterials.

Affiliated with

Also associated with

No associations

Rating

Revised Periodic Boundary Conditions: Fundamentals, Electrostatics, and the Tight-Binding Approximation 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 Revised Periodic Boundary Conditions: Fundamentals, Electrostatics, and the Tight-Binding Approximation, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Revised Periodic Boundary Conditions: Fundamentals, Electrostatics, and the Tight-Binding Approximation will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-290369