QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Zaharah on January 18, 2019, 02:45

Title: Electron Density
Post by: Zaharah on January 18, 2019, 02:45

Hi, I was trying to observe the binding between gas molecule on graphene/phosphorene using electron density.Is there any tutorial on it ?

Title: Re: Electron Density
Post by: Ulrik G. Vej-Hansen on January 18, 2019, 13:17

No, not on that particular application. You can use the basic workflow from this tutorial which describes molecules on a surface, and then calculate and study the electron density: https://docs.quantumwise.com/tutorials/geometry_optimization/geometry_optimization.html