Questions tagged [polarizability]

For questions about polarizabilites. Most commonly, this refers to the electric dipole-electric dipole polarizability.

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6
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1answer
95 views

How to rotate of polarizability tensor depending upon the molecular coordinates?

My question is somewhat related to molecular rotation. I have calculated the polarizability tensor of HCHO molecule in PSI4. The output tensor is this, ...
5
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0answers
38 views

Simple code for polarizable force-field molecular dynamics?

I am interested in writing my own molecular dynamics code that uses a polarizable force-field. I am wondering if there are relatively simple "toy repositories" for these models such as is ...
9
votes
1answer
329 views

I generated Wannier centers but am having trouble understanding how they relate to the atoms in my system: there are more Wannier centers than atoms?

I'm trying to calculate dipole moments from Wannier centers for the first time and there are basics I don't understand and can't figure out from online resources. The software I'm using has a simple &...
9
votes
1answer
124 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
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0answers
191 views

Is there any way to simulate the Polarization vs Electric Field loop of BaTiO3 using Quantum ESPRESSO? [closed]

I'm new to the Quantum ESPRESSO package. There are articles outlining the procedure of indirectly simulating the P-E loop of piezo-electric materials via Berry phase calculations.One procedure is ...
8
votes
1answer
96 views

Interfacing MRCC with CFOUR for dynamic polarizability

I have asked this question on the MRCC forum but did not get an answer. I am trying to understand how to use CFOUR with the MRCC program for computing dynamic polarizability. To begin with, I am ...
19
votes
1answer
112 views

How is Poier and Jensen's Bond Capacity Model Parameterized and Optimized?

I am working on adding a charge polarization model into my own research and have been exploring a few approaches. One of the most attractive options is the Bond Capacity (BC herein) model of Paolo and ...