The Kohn-Sham density of states and band gap of water: From small clusters to liquid water

Electronic properties of water clusters ( H 2 O ) n , with n = 2 , 4, 8, 10, 15, 20, and 30 molecules were investigated by sequential Monte Carlo/density-functional theory (DFT) calculations. DFT calculations were carried out over uncorrelated configurations generated by Monte Carlo simulations of l...

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Veröffentlicht in:	The Journal of chemical physics 2005-08, Vol.123 (5), p.054510-054510-10
Hauptverfasser:	Cabral do Couto, P., Estácio, S. G., Costa Cabral, B. J.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry, Physical - methods Computer Simulation Dimerization Electrons Hydroxyl Radical Models, Chemical Models, Molecular Monte Carlo Method Software Spectrophotometry Thermodynamics Water - chemistry
Online-Zugang:	Volltext
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