Nonholonomic Formulation of Ab Initio Molecular DynamicsSource: Journal of Engineering Materials and Technology:;2017:;volume( 139 ):;issue: 003::page 34501Author:Fahrenthold, Eric P.
DOI: 10.1115/1.4035763Publisher: The American Society of Mechanical Engineers (ASME)
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.
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| contributor author | Fahrenthold, Eric P. | |
| date accessioned | 2017-11-25T07:16:15Z | |
| date available | 2017-11-25T07:16:15Z | |
| date copyright | 2017/16/3 | |
| date issued | 2017 | |
| identifier issn | 0094-4289 | |
| identifier other | mats_139_03_034501.pdf | |
| identifier uri | http://138.201.223.254:8080/yetl1/handle/yetl/4233911 | |
| 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. | |
| publisher | The American Society of Mechanical Engineers (ASME) | |
| title | Nonholonomic Formulation of Ab Initio Molecular Dynamics | |
| type | Journal Paper | |
| journal volume | 139 | |
| journal issue | 3 | |
| journal title | Journal of Engineering Materials and Technology | |
| identifier doi | 10.1115/1.4035763 | |
| journal fristpage | 34501 | |
| journal lastpage | 034501-2 | |
| tree | Journal of Engineering Materials and Technology:;2017:;volume( 139 ):;issue: 003 | |
| contenttype | Fulltext |