Questions tagged [charge-transfer]

For questions about charge transfer processes in materials and molecules

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8
votes
1answer
131 views

How can I do a charge transfer study in bulk crystalline materials?

Let's say a supercell has 100 atoms, and we want to see how charge is transferred from/to an atom to/from its nearest neighbours. I am more interested in knowing how to do this with density functional ...
8
votes
1answer
52 views

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(...
11
votes
1answer
82 views

3D Poisson equation solver for arbitrary charge distribution?

I am trying to compute the electrostatic potential profile from a distribution of point-charges that were output from an MD simulation. Does anyone know of ready-made Poisson solver packages that are ...
19
votes
1answer
93 views

How is Poier and Jensen's Bond Capacity Model Parameterized and Optimized?

I am working on adding a charge polarization model into my own research and have been exploring a few approaches. One of the most attractive options is the Bond Capacity (BC herein) model of Paolo and ...
19
votes
2answers
100 views

How are charge transfer processes modeled in materials?

I'm interested in looking at current flow across a nanoscale junction, specifically a pair of electrodes linked by a molecular bridge. How is this sort of problem typically approached? I'm vaguely ...