QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Jenny on July 10, 2015, 22:55

Title: how to calculate fermi energy of a molecule
Post by: Jenny on July 10, 2015, 22:55

I've checked the website attached. However, I can make it work. Can anyone give me some advice? I've attached the configuration I'd like to explore here as well.
http://quantumwise.com/documents/manuals/ATK-2008.10/ref.calculatefermienergy.html

Title: Re: how to calculate fermi energy of a molecule
Post by: zh on July 11, 2015, 12:43

For a molecule system, people usually are interested in the molecule energy levels, especially for the highest occupied molecular orbital (HOMO) level and lowest unoccupied molecule orbital (LUMO) level.  You may take the HOMO level as the Fermi energy of a molecule.

The example in the webpage you mentioned already told you how to do the calculations. You have to do the practice by yourself.