New answers tagged mathematical-modeling
3
votes
How to apply FIRE to many atoms where P = F · v seems to be a vector rather than a scalar?
As Susi noted, for your 2D case (as a subset of the more general 3D case) this dot product is assumed to be using the velocity/force written as $2N$ dimensional vectors rather than $(2,N)$ arrays.
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3
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How to apply FIRE to many atoms where P = F · v seems to be a vector rather than a scalar?
Your code is wrong. Your excerpt of the FIRE paper states "a simple mixing of the global (3Natoms dimensional) velocity and force vectors", meaning $\mathbf{F}$ and $\mathbf{v}$ are both ...
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2
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Do the cc/pc/def2 basis sets mathematically converge to the CBS limit, assuming exact CI/DFT?
To supplement Nike's answer, I would like to point out that the situation is even worse when you look at heavier atoms. While Gaussians do a pretty good job for the first periods of the periodic table,...
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6
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Accepted
Do the cc/pc/def2 basis sets mathematically converge to the CBS limit, assuming exact CI/DFT?
"Assuming exact CI/DFT, can the sequences of the results of an ever increasing cardinal number of the cc/pc/def2 basis sets mathematically shown to converge exactly to the CBS limit, according to ...
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3
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Accepted
References related to the molecular distance geometry problem (estimating true distances based on noisy distances)
I'll answer my own question.
I recently co-authored a paper titled Mismatched Estimation in the Distance Geometry Problem that tackles this exact topic. This paper was recently accepted for ...
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