Definition
Density Functional Theory (DFT) is an exact theory in which the electronic charge density is the basic quantity used to determinate the ground state properties of a many-body quantum system [1, 2]. Such a theory is an alternative formulation of the Schrödinger picture of quantum mechanics and represents a fundamental breakthrough in the application of computer simulation to material science and to nanosystems in particular. In the last decades, DFT-based analysis showed a quantitative predictive role and has been successfully employed in the study of molecules, crystals, and nanostructured materials. DFT calculations permit to investigate phenomena at an atomic scale hardly accessible by other techniques, emerging as a fundamental tool for complementing experimental investigations and for addressing open issues regarding nanomaterials and novel design...
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Aliano, A., Cicero, G. (2012). Ab Initio DFT Simulations of Nanostructures. In: Bhushan, B. (eds) Encyclopedia of Nanotechnology. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-9751-4_243
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DOI: https://doi.org/10.1007/978-90-481-9751-4_243
Publisher Name: Springer, Dordrecht
Print ISBN: 978-90-481-9750-7
Online ISBN: 978-90-481-9751-4
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