Questions tagged [dipole]

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9
votes
1answer
46 views

Are electron dipolar spin-spin interactions included in DFT calculations?

I am studying point defects in hBN using Quantum ESPRESSO. It is not clear if electron spin-spin interactions are typically/can be included in DFT calculations. I understand that spin-orbit ...
6
votes
0answers
56 views

What is a “charged system” in this specific context?

I'm doing a polarization calculation for the first time. To specify one of the input parameters (the "reference point") correctly, I have to figure out if my system is "charged." ...
6
votes
0answers
35 views

Methods to determine the vacuum level in 2D compounds in the presence of dipoles

When 2D compounds have a dipole, the potential distribution becomes linear (the left panel of the figure). After considering the dipole correction, the potential has two plateau regions in the vacuum (...
12
votes
1answer
140 views

Analyzing MD trajectory: molecule orientation

I'm running a MD simulation (in Gromacs) of dye molecules incorporated into polymer to determine how that system responds to external electric field. There are two order parameters that are used to ...
11
votes
1answer
159 views

How do you calculate the change in dipole moment from ground to first excited state using ORCA?

How do you calculate the change in dipole moment from the ground to first excited state using ORCA? I have done DFT to get the dipole moment at the ground state and TDDFT of this neutral molecule. How ...