i-PI: A Python interface for ab initio path integral molecular dynamics simulations

Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of these developments requires a considerable programming effor...

Cur síos iomlán

Sonraí bibleagrafaíochta
Príomhchruthaitheoirí: Ceriotti, M, More, J, Manolopoulos, D
Formáid: Journal article
Foilsithe / Cruthaithe: Elsevier 2013