| dc.contributor.author | Fahrenthold, Eric P. | |
| dc.date.accessioned | 2017-11-25T07:16:15Z | |
| dc.date.available | 2017-11-25T07:16:15Z | |
| dc.date.copyright | 2017/16/3 | |
| dc.date.issued | 2017 | |
| dc.identifier.issn | 0094-4289 | |
| dc.identifier.other | mats_139_03_034501.pdf | |
| dc.identifier.uri | http://138.201.223.254:8080/yetl1/handle/yetl/4233911 | |
| dc.description.abstract | A new nonholonmic Hamiltonian formulation of ab initio molecular dynamics extends current Ehrenfest, Car–Parrinello, and Born–Oppenheimer formulations, offering potential improvements to modeling methods employed in computational materials design. | |
| dc.publisher | The American Society of Mechanical Engineers (ASME) | |
| dc.title | Nonholonomic Formulation of Ab Initio Molecular Dynamics | |
| dc.type | Journal Paper | |
| dc.journal.volume | 139 | |
| dc.journal.issue | 3 | |
| dc.journal.title | Journal of Engineering Materials and Technology | |
| dc.identifier.doi | 10.1115/1.4035763 | |
| dc.journal.fristpage | 34501 | |
| dc.journal.lastpage | 034501-2 | |
| dc.tree | Journal of Engineering Materials and Technology:;2017:;volume( 139 ):;issue: 003 | |
| dc.contenttype | Fulltext | |
