Using the Jacobian instead of the Hessian for optimization

Vasp transition state theory tools

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cpp6f
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Using the Jacobian instead of the Hessian for optimization

Post by cpp6f »

Is there any particular reason why you haven't implemented something akin to Broyden's method that updates a non-symmetric Jacobian instead of a symmetric Hessian? This seems the logical thing to do since the forces are non-conservative. Is there a problem with this that I'm overlooking?

Craig
graeme
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Re: Using the Jacobian instead of the Hessian for optimization

Post by graeme »

It sounds like you know more about these methods than we do. This sounds like a good suggestion.
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