【摘 要】
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Finding global minimum(GM)of material has three main difficulties:(i)high overall barrier and a large spatial separation(ii)limited reaction channels for the interconversion(iii)the large dimensionali
【机 构】
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Department of Chemistry,Fudan University,Shanghai,200433
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Finding global minimum(GM)of material has three main difficulties:(i)high overall barrier and a large spatial separation(ii)limited reaction channels for the interconversion(iii)the large dimensionality as reflected by the numerous energy wells.Here we demonstrated a method to find the global minimum(GM)of a given system,meanwhile giving information about the reaction pathways between the local minima.
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