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.
Abies procera, also known as Noble fir, below summit. Mary's Peak, Oregon. 4075 feet altitude. Highest peak in Coast Range between Olympics and Siskiyous.
Creator:
Lawrence, Donald, 1911-1996
Created:
1958-07-02
Contributed By:
University of Minnesota Libraries, University Archives.
