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Ab Initio Molecular Dynamics: Theory and Implementation

Author: D. Marx and J. Hutter
Url: http://www.fz-juelich.de/nic-series/Volume3/marx.pdf
Format: Pdf
Category: Molecular Dynamics
Pages: 150
Clicks: 4438

The rapidly growing field of ab initio molecular dynamics is reviewed in the of a series of lectures. Several such molecular dynamics schemes are compared which arise from following various approximations to the fully Schrodinger equation for electrons and nuclei. Special focus is given to the Car–Parrinello method with discussion of both strengths and weaknesses in addition to its range of applicability. To shed light upon why Car–Parrinello works several alternate perspectives of the underlying ideas are presented. The implementation of ab initio molecular dynamics within the framework of plane wave–pseudopotential density functional theory is given in detail, including diagonalization and minimization techniques as required for the Born–Oppenheimer variant. Efficient algorithms for the most important computational kernel routines are presented. The adaptation of these routines to distributed memory parallel computers is discussed using the implementation within the computer code CPMD as an example. Several advanced techniques from the field of molecular dynamics, constant temperature dynamics, constant pressure dynamics and structure theory free energy functional, excited states are introduced. The combination of the path integral method with ab initio molecular dynamics is presented in detail, showing its limitations and possible extensions. Finally, a wide range of applications from materials science to biochemistry is listed, which shows the enormous potential of ab initio molecular dynamics for both explaining and predicting properties of molecules and materials on an atomic scale.

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