8-12 July 2013
Concavity of energy surfaces
Presented by Prof. Steven KARATAGLIDIS on 10 Jul 2013 from 10:50 to 11:10
Type: Oral Presentation
Track: Track G - Theoretical and Computational Physics
The property of concavity in calculations of energy surfaces is developed and discussed, in reference to strict energy minimization when collective coordinates are constrained. Such collective coordinates are actually subject to quantum fluctuations and these prevent, via tunnel effects, the probing of maxima and saddle points. A solution to the problem is developed. It allows to bypass the concavity syndrome and recover maxima and saddle points.