dc.contributor.author | Malshe, Milind Madhukar | |
dc.date.accessioned | 2014-04-17T19:53:08Z | |
dc.date.available | 2014-04-17T19:53:08Z | |
dc.date.issued | 2004-12-01 | |
dc.identifier.uri | https://hdl.handle.net/11244/9989 | |
dc.description.abstract | In this study a new approach is presented for the development of accurate potential-energy hypersurfaces based on ab initio calculations that can be utilized to conduct molecular dynamics and Monte Carlo simulations to study chemical and mechanical properties at the atomistic level. The method integrates ab initio electronic structure calculations with the interpolation capability of multilayer neural networks. A sampling technique based on novelty detection is also developed to ensure that the neural network fitting for the potential energy spans the entire configuration space involved during the simulation. The procedure can be initiated using an empirical potential or direct dynamics simulation. The procedure is applied for developing the potential energy hypersurface for five-atom clusters within a silicon workpiece. Ab initio calculations were performed using Gaussian 98 electronic structure program. Results for five-atom silicon clusters representing the bulk and the surface structure are presented. | |
dc.format | application/pdf | |
dc.language | en_US | |
dc.publisher | Oklahoma State University | |
dc.rights | Copyright is held by the author who has granted the Oklahoma State University Library the non-exclusive right to share this material in its institutional repository. Contact Digital Library Services at lib-dls@okstate.edu or 405-744-9161 for the permission policy on the use, reproduction or distribution of this material. | |
dc.title | Ab Initio Molecular Dynamics (Aimd)- a New Approach for Development of Accurate Potentials | |
dc.type | text | |
osu.filename | Malshe_okstate_0664M_1190.pdf | |
osu.college | Engineering, Architecture, and Technology | |
osu.accesstype | Open Access | |
dc.description.department | Mechanical & Aerospace Engineering | |
dc.type.genre | Thesis | |