Questions tagged [methodology]
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Comparing 3-D quantities (e.g. electron densities)
Let's assume a scenario:
We have extracted electron density F for ground electronic state S of molecule A and electron density G for a frank-condon excited state E of the same molecule A. We have ...
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What's the Theory Behind Nudged Elastic Band?
I'm interested in doing some calculations to model the interstitial addition of nitrogen into a structure and I'm thinking of using Nudged Elastic Band to do it.
From what I have read you start with ...
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Working with charged surfaces
A previous question addressed how to deal with charge defects in bulk materials. What can be done to treat a 2D surface with respect to charge?
For example, how can an absorption energy of OH- on Pt(...
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How to model Topological Insulators from first-principles?
Topological insulators and quantum materials are gaining increasing interest across the physical, chemical and materials communities.
Today, one can go to the Topological Materials Database and see ...
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