Sökning: "Nearly Crossing Potential Surfaces"

Hittade 2 avhandlingar innehållade orden Nearly Crossing Potential Surfaces.

1. 1. Numerical Methods for Molecular Dynamics with Nearly Crossing Potential Surfaces

   Författare :Ashraful Kadir; Anders Szepessy; Emanuel Rubensson; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Numerical Methods; Molecular Dynamics; Nearly Crossing Potential Surfaces; Error Estimation; Adaptive Algorithm; Tillämpad matematik och beräkningsmatematik; Applied and Computational Mathematics;

   Sammanfattning : This thesis consists of four papers that concern error estimates for the Born-Oppenheimer molecular dynamics, and adaptive algorithms for the Car-Parrinello and Ehrenfest molecular dynamics.In Paper I, we study error estimates for the Born-Oppenheimer molecular dynamics with nearly crossing potential surfaces. LÄS MER

3. 2. Error Estimation and Adaptive Methods for Molecular Dynamics

   Författare :Ashraful Kadir; Anders Szepessy; Emanuel Rubensson; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : This  thesis consists of two  papers that  concern error estimates for the Born-Oppenheimer molecular dynamics, and adaptive algorithms for the Car-Parrinello and Ehrenfest molecular dynamics. In Paper I, we study error estimates for Born-Oppenheimer molecular dynamics with  nearly crossing potential  surfaces. LÄS MER