Ab initio molecular dynamics - Prace Training Portal
Ab initio molecular dynamics - Prace Training Portal
Ab initio molecular dynamics - Prace Training Portal
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ConclusionsThe AIMD is a very poverfull tool for small systems (less than 1000 atomsand less than 5000 electrons)Time scale is limited to 1 nsThe accuracy is dermined by the DFT-GGA (+vdW)Access to structural, dynamic and electronic propertiesAccess to energy barriers
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