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Advanced ab-initio simulation methods for the study of complex materials

Titel Englisch Advanced ab-initio simulation methods for the study of complex materials
Gesuchsteller/in Parrinello Michele
Nummer 119893
Förderungsinstrument Projektförderung (Abt. I-III)
Forschungseinrichtung Computational Science Dept. of Chemistry and Applied Biosciences ETH Zürich
Hochschule ETH Zürich - ETHZ
Hauptdisziplin Physikalische Chemie
Beginn/Ende 01.04.2008 - 30.04.2009
Bewilligter Betrag 57'113.00
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Keywords (1)

Ab-initio simulation methods

Lay Summary (Englisch)

Lay summary
Lead: The simulation of complex materials requires the development of appropriate simulation techniques capable of handling the complexity of these systems. In this project a method will be developed to simulate from first principles very large systems.Background: Computer simulation has proven to be of great help in understanding the properties of materials. At the basis of any successful simulation there is always an accurate modeling of the interatomic forces. In several cases successfully modeled using interatomic potential. However in many materials they can be so complex that building an accurate effective potential can be challenging. This has lead to the development of the so called ab-initio molecular dynamics in which the interatomic forces are evaluated on the fly from accurate electronic structure calculations. This method ha proved to be extremely successful but is computationally very expensive, in particular it is extremely costly to simulate large systems. In fact the computational cost of most algorithms grows as O(N3), where N is the number of atoms. This unfavorable scaling is a veritable computational barrier for going to large systems that we propose to remove.Aim: Building on previous work, we propose to use a development of the most computationally demanding part of the calculations with a method which has been shown to lead to linear scaling in simplified models. The main object of this research is to perfect and extend this method to treating more realistic models.The full development of this method together with a full parallelization of the algorithm will allow simulating with accuracy systems of unprecedented size, thus allowing the realistic simulation of systems of interest to nanoscience and biology. We hope that these simulations will complement and illuminate experimental research in these critical areas leading to faster progress.
Direktlink auf Lay Summary Letzte Aktualisierung: 21.02.2013

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