- #1
handsomecat
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From articles reporting DFT calculations in atomic systems (eg. unit cells of metallic systems), I have seen charts that display contours of the "Electron Density" and "Electron Density Difference". Would appreciate it if someone could give a brief explanation of
(1) what the difference between the two is? and,
(2) how do I interpret the nature of the bonding in the system from these charts?
I'm interested because I am performing DFT calculations, but don't have the benefit of a formal grounding in physics and chemistry ( I come from a mechanical engineering department ...)
Just to give a heads-up, I've seen the answer to question 12 in the following URL, but I'd like to know if there's anything fundamental that I should know, or anything that I need to note.
http://www.tcm.phy.cam.ac.uk/castep/dftexercises.html
In fact, if there's anyone out there who could help interpret these diagrams, please let me know! Any assistance will be acknowledged appropriately!
(1) what the difference between the two is? and,
(2) how do I interpret the nature of the bonding in the system from these charts?
I'm interested because I am performing DFT calculations, but don't have the benefit of a formal grounding in physics and chemistry ( I come from a mechanical engineering department ...)
Just to give a heads-up, I've seen the answer to question 12 in the following URL, but I'd like to know if there's anything fundamental that I should know, or anything that I need to note.
http://www.tcm.phy.cam.ac.uk/castep/dftexercises.html
In fact, if there's anyone out there who could help interpret these diagrams, please let me know! Any assistance will be acknowledged appropriately!
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