QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jdgayles16 on December 23, 2010, 00:52

Title: mulliken population
Post by: jdgayles16 on December 23, 2010, 00:52

Is there a way to use the projection list mulliken_population = MullikenPopulation(configuration=configuration) like mpsh function?

Title: Re: mulliken population
Post by: zh on December 23, 2010, 03:55

Yes, there is. Please refer to the manual:
http://quantumwise.com/documents/manuals/latest/ReferenceManual/XHTML/ref.mullikenpopulation.html (http://quantumwise.com/documents/manuals/latest/ReferenceManual/XHTML/ref.mullikenpopulation.html)

Title: Re: mulliken population
Post by: jdgayles16 on January 3, 2011, 18:10

Question: Should the mulliken population change with the voltage, if the occupation of my homo is changing with the voltage?

Title: Re: mulliken population
Post by: zh on January 4, 2011, 01:13

Yes, it should, because the applied voltage could introduce the charge redistribution in studied system.