Questions tagged [polarizability]

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

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19 votes
1 answer

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 ...
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16 votes
0 answers

Constructing a molecular polarizability tensor from sets of atomic polarizabilities?

Often empirical electrostatic models or molecular force fields approximate the molecular polarizability using an additive model, e.g., for N atoms: $$ \alpha_{mol} = \sum_i^N \alpha_{atom_i} $$ This ...
9 votes
1 answer

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 &...
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9 votes
1 answer

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." ...
  • 707
8 votes
1 answer

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 ...
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7 votes
2 answers

How to rotate polarizability tensor depending upon the molecular coordinates?

My question is somewhat related to molecular rotation. I have calculated the polarizability tensor of $\ce{HCHO}$ molecule in PSI4. The output tensor is this, ...
6 votes
1 answer

Is it possible to calculate the dipole polarizability in the presence of a nonzero electric field?

One common way of calculating a dipole polarizability from electronic structure is by calculating the following derivative by finite difference: $$ \mathbf{\mu}=\left(\frac{\partial U}{\partial \...
  • 2,763
6 votes
0 answers

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 ...
  • 1,030
6 votes
0 answers

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 ...
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