Title of article :
Suitable coordinates for quantum dynamics: Applications using the multiconfiguration time-dependent Hartree (MCTDH) algorithm
Author/Authors :
Joubert-Doriol، نويسنده , , Loïc and Lasorne، نويسنده , , Benjamin and Gatti، نويسنده , , Fabien and Schrِder، نويسنده , , Markus and Vendrell، نويسنده , , Oriol and Meyer، نويسنده , , Hans-Dieter، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2012
Abstract :
We discuss the role of the coordinates for the convergence of quantum dynamical simulations involving motions of large amplitude. We put special emphasis on the MCTDH algorithm and discuss several illustrative examples that are parametrized by polyspherical coordinates. Finally, new sets of curvilinear coordinates for malonaldehyde and benzopyran are proposed.
Keywords :
quantum dynamics , Curvilinear coordinates , MCTDH
Journal title :
Computational and Theoretical Chemistry
Journal title :
Computational and Theoretical Chemistry
