In this tutorial, we will show how to incorporate nuclear quantum effects into an ab initio molecular dynamics calculation via the Feynman path-integral formulation of quantum statistical mechanics. Important algorithmic advances needed to accelerate the convergence of the calculations will be discussed as well as approximation dynamical path-in...
Creator:
Tuckerman, Mark E. (New York University)
Created:
2008-12-07
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
In an ab initio molecular dynamics calculation, the finite-temperature dynamics of a system is generated using forces obtained directly from electronic structure calculations performed 'on the fly' as the simulation proceeds. Within this approach, manybody forces, electronic polarization, and chemical bond-breaking and forming evnets are treated...
Creator:
Tuckerman, Mark E. (New York University)
Created:
2008-12-07
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
The human world is full of things that move: people travelling, inbuses and trains and cars and taxis, goods being shipped anddelivered, etc. etc. Sensors for recording these movements arebecoming cheaper and more widespread, from GPS-equipped mobile phonesto smart commuter cards, and so there is an explosion in the amount ofmovement data that i...
Creator:
Wischik, Damon (Urban Engines)
Created:
2015-10-20
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
