Affiliation:
1. Department of Mechanical Engineering, University of Texas, Austin, TX 78712 e-mail:
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.
Subject
Mechanical Engineering,Mechanics of Materials,Condensed Matter Physics,General Materials Science