Linear-scaling techniques for first principles calculations of stationary and dynamic systems

Linear-scaling techniques for first principles calculations of stationary and dynamic systems

First principles calculations can be a computationally intensive task when studying large systems. Linear-scaling methods must be employed to find the electronic structure of systems consisting of thousands of atoms and greater. The goal of this thesis is to combine the linear-scaling divide-and-con...

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Bibliographic Details
Main Author: Cankurtaran, Burak O.
Format: Thesis
Language:English
Published: Curtin University 2010
Subjects:
divide-and-conquer (D&C)
density functional theory (DFT)
electronic structure
large systems
SIESTA (Spanish initiative for electronic simulations with thousands of atoms)
linear-scaling methods
first principles calculations
Online Access:http://hdl.handle.net/20.500.11937/24

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