The impact of electron correlations on the energetics and stability of silicon nanoclusters

The first-principles prediction of stable nanocluster structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects beyond density functional theory (DFT), because their contributi...

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Veröffentlicht in:	The Journal of chemical physics 2016-08, Vol.145 (7), p.074313-074313
Hauptverfasser:	Matsko, N. L., Tikhonov, E. V., Baturin, V. S., Lepeshkin, S. V., Oganov, Artem R.
Format:	Artikel
Sprache:	eng
Schlagworte:	Approximation DENSITY FUNCTIONAL METHOD Density functional theory ELECTRON CORRELATION Electrons First principles GROUND STATES HARTREE-FOCK METHOD INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY Many electron effects Nanoclusters NANOSTRUCTURES Physics SILICON
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