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RESEARCH PRODUCT
Revised periodic boundary conditions: Fundamentals, electrostatics, and the tight-binding approximation
Pekka KoskinenLars PastewkaOleg O. Kitsubject
PhysicsCondensed Matter - Materials Scienceta114Materials Science (cond-mat.mtrl-sci)FOS: Physical sciences02 engineering and technologyComputational Physics (physics.comp-ph)021001 nanoscience & nanotechnologyCondensed Matter PhysicsElectrostatics01 natural sciencesSoftware implementation3. Good healthElectronic Optical and Magnetic MaterialsTheoretical physicsTight bindingSimple (abstract algebra)0103 physical sciencesPeriodic boundary conditions010306 general physics0210 nano-technologyPhysics - Computational Physicsdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-01-01 | Physical Review B |