How to calculate work function

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Dec 28, 2014, 11:35:39 PM12/28/14

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Hello,

Can somebody tell me how to calculate the work function of materials using CP2K?

Thanks great!

Best wishes

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Jan 8, 2015, 5:45:53 PM1/8/15

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Hi,

it is difficult to give a really sensible answer to your question, it is pretty wide open...

Often, the idea is to define where the "vacuum" level is, then to make sure whatever you are doing is consistent with this.reference point.