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Questions tagged [polarizability]

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

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4 votes
1 answer
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Advantages/Disadvantages of Qeq over Drude polarizable model?

For classical Molecular Dynamics (cMD) simulations, the usual methodology is to use force fields (FFs) with fixed point charges (examples include CHARMM, AMBER and Gromos). However, this approach ...
Hemanth Haridas's user avatar
5 votes
1 answer
61 views

How to obtain imaginary frequency polarizability?

I am trying to find a way to calculate $C_6$ dispersion coefficients for some atoms and molecules. In papers and textbooks, this quantity is introduced using the Casimir-Polder integral from the ...
Szgoger's user avatar
  • 624
8 votes
1 answer
231 views

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 ...
capitn96's user avatar
2 votes
0 answers
20 views

Simple models for the energetic stabilization associated with damped polarizabilities of anions in solution [closed]

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 $\...
jheindel's user avatar
  • 3,534
6 votes
1 answer
397 views

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 \...
jheindel's user avatar
  • 3,534
17 votes
1 answer
337 views

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 ...
Geoff Hutchison's user avatar
7 votes
2 answers
322 views

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, ...
Pro's user avatar
  • 964
6 votes
0 answers
78 views

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 ...
Wesley's user avatar
  • 1,040
11 votes
1 answer
742 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 &...
NTS's user avatar
  • 749
9 votes
1 answer
332 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." ...
NTS's user avatar
  • 749
6 votes
0 answers
318 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 ...
Anoop A Nair's user avatar
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8 votes
1 answer
223 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 ...
ankit7540's user avatar
  • 275
19 votes
1 answer
132 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 ...
KidA3995's user avatar
  • 191