Author Topic: what is the physical meaning of electrostatic potential contour  (Read 3503 times)

0 Members and 1 Guest are viewing this topic.

Offline deepwave

  • Heavy QuantumATK user
  • ***
  • Posts: 33
  • Reputation: 0
    • View Profile
I plot the electrostatic potential contour, but I don’t know what is the physical meaning of the picture. Anders Blom told the electrostatic difference potential is the solution to the Poisson equation where on the right-hand side you have the electron difference density, which is the (total) electron density minus the density of the neutral atoms on this forum.
In my picture, why the region is yellow on left side while red on the right side around the molecular, however it is opposite on the molecular. Can anybody tell me the physical meaning of the picture?

Offline Nordland

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 812
  • Reputation: 18
    • View Profile
Re: what is the physical meaning of electrostatic potential contour
« Reply #1 on: November 28, 2012, 07:06 »
In my picture, why the region is yellow on left side while red on the right side around the molecular, however it is opposite on the molecular. Can anybody tell me the physical meaning of the picture?

It is because the voltage drop happens across the molecule, as it should.

Offline deepwave

  • Heavy QuantumATK user
  • ***
  • Posts: 33
  • Reputation: 0
    • View Profile
Re: what is the physical meaning of electrostatic potential contour
« Reply #2 on: November 30, 2012, 12:33 »
thanks a lot!  but it is not the voltage drop,it is the  the electrostatic difference potential under zero bias. so i donot think it is phsical meaning of "why the region is yellow on left side while red on the right side around the molecular, however it is opposite on the molecular."