Questions tagged [polarizability]
For questions about polarizabilites. Most commonly, this refers to the electric dipole-electric dipole polarizability.
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Compute polarizability after each step of relaxed scan in Gaussian 16
I am computing a relaxed 2D scan with Gaussian 16 in order to reproduce some computational data. I am interested in computing the dipole moment vector and the (static) polarizability matrix after each ...
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Simple models for the energetic stabilization associated with damped polarizabilities of anions in solution
For many molecules, the gas-phase molecular polarizability, $\alpha_{gas}$ is approximately the same as that in the liquid, $\alpha_{liq.}$. For instance, $\ce{H2O}$, has roughly the same average $\...
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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:
$$
\mathbf{\mu}=\left(\frac{\partial U}{\partial \...
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Constructing a molecular polarizability tensor from sets of atomic polarizabilities?
Often empirical electrostatic models or molecular force fields approximate the molecular polarizability using an additive model, e.g., for N atoms:
$$
\alpha_{mol} = \sum_i^N \alpha_{atom_i}
$$
This ...
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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,
...
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Simple code for polarizable force-field molecular dynamics? [closed]
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 ...
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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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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." ...
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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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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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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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