Questions tagged [methodology]

The tag has no usage guidance.

Filter by
Sorted by
Tagged with
5 votes
1 answer

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 ...
mykd's user avatar
  • 2,262
11 votes
1 answer

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 ...
Connor's user avatar
  • 929
8 votes
1 answer

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(...
Tristan Maxson's user avatar
10 votes
3 answers

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 ...
epalos's user avatar
  • 4,719