QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fangyongxinxi on May 16, 2010, 17:20

Title: Could ATK calculate the "electron density changed with the bias"
Post by: fangyongxinxi on May 16, 2010, 17:20

Dear Sir,
could we calculate the "electron density drop" as we did in "voltagedrop" by doing
 calculateElectronDensity(finitebias)-calculateElectronDensity(zerobias)
because I hope to know the electron density change with the bias.

Title: Re: Could ATK calculate the "electron density changed with the bias"
Post by: fangyongxinxi on May 16, 2010, 17:45

like the difference density which was mentioned here
http://quantumwise.com/forum/index.php?topic=21.0   see the attach

Title: Re: Could ATK calculate the "electron density changed with the bias"
Post by: Anders Blom on May 16, 2010, 22:44

Yes, this is certainly possible. There is a minor snag, however. The density object returned from "calculateElectronDensity" does not support the "minus" operation. You can easily get around this, however, with some clever scripting. A solution for this was posted in http://quantumwise.com/forum/index.php?topic=2.0.