Quantum hydrodynamics with trajectories: The nonlinear conservation form mixed/discontinuous Galerkin method with applications in chemistry

JOURNAL OF COMPUTATIONAL PHYSICS

卷:228

Article

Michoski, C.¹  Evans, J. A.²  Schmitz, P. G.³  Vasseur, A.³ 

[1] Univ Texas Austin, Dept Chem & Biochem, Austin, TX 78712 USA

[2] Univ Texas Austin, Inst Computat Engn & Sci, Austin, TX 78712 USA

[3] Univ Texas Austin, Dept Math, Austin, TX 78712 USA

关键词: Discontinuous Galerkin;    Mixed method;    Quantum hydrodynamics;    Time-dependent Schrodinger equation;    Chemical dynamics;    Chemistry;    Tunneling reactions;    Conservation laws;    Bohmian trajectories;    Dispersion;   

DOI  :  10.1016/j.jcp.2009.08.011

来源: Elsevier

【 摘 要 】

We present a solution to the conservation form (Eulerian form) of the quantum hydrodynamic equations which arise in chemical dynamics by implementing a mixed/discontinuous Galerkin (MDG) finite element numerical scheme. We show that this methodology is stable, showing good accuracy and a remarkable scale invariance in its solution space. In addition the MDG method is robust, adapting well to various initial-boundary value problems of particular significance in a range of physical and chemical applications. We further show explicitly how to recover the Lagrangian frame (or pathline) solutions. (C) 2009 Elsevier Inc. All rights reserved.

【 授权许可】

Free