QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on October 1, 2016, 13:45

Title: Electron density of a specific energy level
Post by: GJK on October 1, 2016, 13:45

Hi,

How to obtain the electron density of a specific energy level (or) electron density of a valence band/conduction band.

We have the codes to calculate the overall electron density of a system.But not for individual electron density of each energy level or energy bands like valence band and conduction band.

Thanks

Title: Re: Electron density of a specific energy level
Post by: zh on October 2, 2016, 03:38

Alternatively, you can calculate the Bloch states (the partial electron density is the square of Bloch state for a specific state)
http://docs.quantumwise.com/manuals/Types/BlochState/BlochState.html#blochstate-c