QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fangyongxinxi on October 19, 2010, 03:03

Title: Is this idea right ?
Post by: fangyongxinxi on October 19, 2010, 03:03

Dear Sir,
      1. In ATK 10.8.2, we can optimize the system under bias, so I have an idea: we optmize the system under different bias to get the different configuration, so we can get 'configuration change ' as a function of bias. Is this idea right?
      2. As mentioned above, Take the two probes system for example, what will happed when the bias is high ? We will get the " broken configuration ", or the computaional process (eg. the SCF) can not be completed ?
 
                                                                             Thank You

Title: Re: Is this idea right ?
Post by: Anders Blom on October 19, 2010, 09:48

The idea is right. The new version should be able to handle large bias, up to the point where other effects invalidate the model (perhaps 7-8 V, but it strongly depends on the system).