QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on February 21, 2017, 13:56

Title: Journal references for EDD
Post by: ams_nanolab on February 21, 2017, 13:56

Could you point to some Journal references for the electrostatic difference potential , Hartree difference potential calculations?

I can cite the ATK reference manual but that doesn't seem adequate, as I want the original paper references.

Title: Re: Journal references for EDD
Post by: Jess Wellendorff on February 21, 2017, 15:26

I don't think the EDP is discussed in any detail in DFT literature, it's just basic electrostatics. So there are no original paper references to give. Perhaps simply stating a few of the equations from
http://docs.quantumwise.com/manuals/Types/HartreePotential/HartreePotential.html#hartreepotential-hartree-and-electrostatic (http://docs.quantumwise.com/manuals/Types/HartreePotential/HartreePotential.html#hartreepotential-hartree-and-electrostatic) would be enough?

Title: Re: Journal references for EDD
Post by: Jess Wellendorff on February 21, 2017, 16:11

Actually, the use of Hartree difference potential was introduced in the paper on the SIESTA code: http://iopscience.iop.org/article/10.1088/0953-8984/14/11/302/pdf (http://iopscience.iop.org/article/10.1088/0953-8984/14/11/302/pdf)

Title: Re: Journal references for EDD
Post by: ams_nanolab on February 25, 2017, 15:17

Okay, thanks.