Abstract
Recent developments in methodology enable us to extend the density-functional theory approach, that primarily focuses on the self-consistent electronic structure, to poly-atomic complexes with 10,000 and more atoms, atomic motion over time scales of seconds, and involved statistics. In this contribution we will sketch recent density-functional theory-based hybrid methods, which bridge the length and time scales from those of electron orbitals to meso- and macroscopic proportions, and present some results for crystal growth and the self-assembly of nano-scale structures.
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Scheffler, M., Kratzer, P. (2002). Ab Initio Thermodynamics and Statistical Mechanics of Diffusion, Growth, and Self- Assembly of Quantum Dots. In: Kotrla, M., Papanicolaou, N.I., Vvedensky, D.D., Wille, L.T. (eds) Atomistic Aspects of Epitaxial Growth. NATO Science Series, vol 65. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-0391-9_27
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DOI: https://doi.org/10.1007/978-94-010-0391-9_27
Publisher Name: Springer, Dordrecht
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