QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jjhskang on October 16, 2009, 06:18

Title: Definition of effective potential
Post by: jjhskang on October 16, 2009, 06:18

Hi

I am confused about the definition of Veff(r) calculated from "calculateEffectivePotential()" function. Is it the effective potential energy of an electron or really the potential felt by a unit positive charge?

Thanks.

Title: Re: Definition of effective potential
Post by: zh on October 16, 2009, 10:57

In the Kohn-Sham Hamiltonian, except the kinetic energy all others are included in the effective potential ([tex]V_{eff}[/tex]), i.e. [tex]H=T+V_{eff}[/tex]. The effective potential contains the interaction between electron and ions, the Hatree potential, and the electronic exchange-correlation potential.

Title: Re: Definition of effective potential
Post by: jjhskang on October 16, 2009, 14:07

Thanks!

By the way, can I have a python script for calculating the potential drop, i.e., delV(r) = Veff(r: V > 0) - Veff(r; V = 0), averaged over XY plane? Namely, is there a routine to give

delv(z) = [Average over(x,y)] delv(x,y,z) ?

so that I can make its plot using any kind of plotting program? That routine may be may be somewhere in the manual or tutirial.

Thanks.

Title: Re: Definition of effective potential
Post by: Anders Blom on October 16, 2009, 15:20

Please see http://quantumwise.com/forum/index.php?topic=21.0