QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: yusciky on February 29, 2016, 21:51

Title: Electron temperature
Post by: yusciky on February 29, 2016, 21:51

Does "electron temperature" in New Calculator mean molecular dynamics simulations or does it mean that the structures were relaxed from high temperatures or else?

Title: Re: Electron temperature
Post by: Jess Wellendorff on March 1, 2016, 08:49

Electron temperature relates to smearing of the electronic occupations around the Fermi level. A few references:
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.numericalaccuracyparameters.html (http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.numericalaccuracyparameters.html)
http://www.doitpoms.ac.uk/tlplib/semiconductors/fermi.php (http://www.doitpoms.ac.uk/tlplib/semiconductors/fermi.php)