12. Alessandro Sergi, Paolo V. Giaquinta, On Computational Strategies within Molecular Dynamics Simulation

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Volume 20: Pages 629-640, 2007

On Computational Strategies within Molecular Dynamics Simulation

Alessandro Sergi 1, Paolo V. Giaquinta 2

1School of Physics, University of KwazuluNatal, Pietermaritzburg Campus, Private Bag X01 Scottsville, 3209 Pietermaritzburg, South Africa

2Università degli Studi di Messina, Dipartimento di Fisica, Contrada Papardo, 98166 Messina, Italy

Presentday computational mathematics tries to overcome the boundaries beset by time (of calculation) and space (of memory allocation). To this end, novel computational strategies have been developed in order to devise efficient numerical algorithms. One of these is based on the partial relaxation of the mathematical constraints defining the calculation. We illustrate how such a strategy, which we shall refer to as approximate computational complexity, has found many successful applications in the molecular dynamics simulation of condensedmatter model systems. This strategy has also been diffusely applied to theories to an extent that one can even recognize the birth of a novel form of theory that, while not describing the real world, has nonetheless a legitimate existence on a computer.

Keywords: computational complexity, numerical simulation, molecular dynamics, nonHamiltonian theories

Received: August 21, 2007; Published Online: October 7, 2009