Questions tagged [electrostatic]
Questions concerning the various electrostatic models of materials.
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questions
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2answers
53 views
Are there efficient open source implementations of electrostatic potential integrals?
We've had several questions regarding calculation and plotting of electron density.
The electrostatic potential represents the interaction between a point charge at a given point $\mathbf{r}$ in a ...
4
votes
0answers
29 views
References for Electrostatics Calculations Used in Molecular Dynamics
I'm looking for classic references that describe the usual electrostatic contributions which have to be calculated in molecular dynamics simulations. I find it very hard to apprehend what different ...
5
votes
0answers
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How to plot the electrostatic potential calculated with XTB?
Following this question, I am interested now in plotting the electrostatic potential as calculated with the XTB program.
I found how to set-up the calculation but as a result, I got three files that I ...
8
votes
1answer
44 views
Simulation of electronic potential from nanoparticles interacting with molecules
I work with SERS, where the Raman signal gets enhanced by the electric field of the nanoparticles. Now I like to simulate this kind of spectrum with Gaussian. I found a paper[1], where it looks very ...
8
votes
1answer
62 views
Working with charged surfaces
A previous question addressed how to deal with charge defects in bulk materials. What can be done to treat a 2D surface with respect to charge?
For example, how can an absorption energy of OH- on Pt(...
16
votes
1answer
389 views
How to map the electrostatic potential from GAUSSIAN, on a solvent accessible surface?
Gaussian cubegen and surface generators in Gaussview seem to only allow to map the ESP on SCF densities. I used G16 for the ESP generation. I would like to plot it on the solvent accessible surface. ...
11
votes
1answer
101 views
3D Poisson equation solver for arbitrary charge distribution?
I am trying to compute the electrostatic potential profile from a distribution of point-charges that were output from an MD simulation. Does anyone know of ready-made Poisson solver packages that are ...
22
votes
1answer
190 views
Benchmarking data for Ewald summation algorithms
Are there good benchmarks available for testing homemade Ewald summation code?
Optimally it would be very nice if there was several types of systems.
NIST has a very nice benchmark for energies of ...
17
votes
1answer
80 views
Best partial atomic charges estimate for crystal field purposes?
The estimates for partial atomic charges start with the very simple Mulliken analysis, which we all study in class, but which is known to be very limited. Beyond this, there is a range of ...
