Generalized elongation method: From one-dimension to three-dimension
Abstract
A generalized elongation method for three-dimensional systems has been proposed based on the achievement of the elongation method for one-dimensional systems. The main idea of the generalized elongation has been reported and its application to various complex systems is presented.
- Publication:
-
International Conference of Computational Methods in Sciences and Engineering 2009: (ICCMSE 2009)
- Pub Date:
- December 2012
- DOI:
- 10.1063/1.4771778
- Bibcode:
- 2012AIPC.1504..647A
- Keywords:
-
- elongation;
- macromolecules;
- molecular clusters;
- water;
- 31.15.bw;
- 36.20.-r;
- 36.40.Jn;
- Clusters: electronic properties equilibrium geometries coupled-cluster theory;
- Macromolecules and polymer molecules;
- Reactivity of clusters