Constraint aggregation is a commonly used technique in many engineering applications that replaces multiple constraints (e.g., gi(x)=0, i=1,...,m) with an equivalent single one that applies each constraint within some controlled precision.  The Kreisselmeier-Steinhauser (KS) function, defined as KS(g(x)) = (1/?) ln(Si exp(-? gi(x))), is one such choice that has interesting properties. Equality constraints h(x)=0 can be realized by introducing two inequality constraints h=0 and -h=0.  Sharing (inheriting?) Nick's enthusiasm for exploring such interesting constructs we explore the application of this and other techniques in quantum chemistry.

Accelerating self-consistency with constraint aggregation and other techniques

248th National Meeting (2014)

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