Ab-Initio Molecular Dynamics Simulation: Theory and Implementation

Posted on May 11th, 2007 by amutiara

by Dominic Marx et.al

Abstract:

The rapidly growing field of ab initio molecular dynamics is reviewed in the spirit of a series of lectures given at the Winterschool 2000 at the John von Neumann Institute for Computing, Juelich. Several such olecular dynamics schemes are compared which arise from following various approximations to the fully coupled Schroedinger equation [...]

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Filed under: Computational Physics, Molecular Dynamics Simulation, Physics and Mathematics

Algoritma Simulasi Dinamika Molekular (Molecular Dynamics Simulations (MDS))

Posted on March 10th, 2007 by amutiara

Dissertasi F. Hedman, Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry, 2006 (pdf file)
Kata Kunci: Dinamika Molekular (DM), Dinamika Molekular ‘first principles’, Mekanikan Kuantum, liquid water, algoritma paralel, paralel data, MPI, Interkasi Coulomb, Summasi Ewald, nonuniform Fast Fourier transform, FFT, FFTW, NFFT, ENUF
Abstraksi
Methode untuk melakukan Simulasi [...]

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Filed under: Computational Physics, Computational Science, Molecular Dynamics Simulation

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