Author Topic: Charge Density Difference Calculation  (Read 66 times)

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Offline bhanuCh

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Charge Density Difference Calculation
« on: June 16, 2021, 23:09 »
1. I am currently working on a gas sensor. I can perform most of the calculations. As most of the published articles have reported charge density difference calculations using VASP.  Is the CDD calculation possible in ATK as I have performed electron density, electron density difference calculations? What is the correct way to perform a charge density difference calculation in ATK to visualize the charge transfer phenomena between the host materials and the gas?
I went through the questions reported in the forum, but nowhere I could find a satisfactory suggestion. Hoping for your helpful suggestions and guidance.