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Questions tagged [electric-field]

Questions pertaining to electric fields wrt materials modeling.

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12 votes
2 answers
173 views

Are there any free or free quantum chemistry codes which can apply an external field gradient?

I wanted to apply a field gradient on my molecule and study some associated property. I'm able use MM point charges w.r.t a QM/MM scheme of doing things to produce a field gradient. But I was ...
Atom's user avatar
  • 1,015
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
3 votes
1 answer
86 views

Electric-field/ length gauge : momentum displacement property

I am learning about the Theory of intense laser-induced molecular dissociation. To set the notations, the radiation field Hamiltonian is for a single charged particule : $$H = \frac{1}{2m}(p-q\hat{A}(...
mle's user avatar
  • 1,021
2 votes
0 answers
224 views

Compute band energies with respect to the vacuum level with QE

I want to calculate the band energies of a 2D material with respect to the vacuum level to normalize my band energies with Quantum Espresso. I found a post here, which was not really satisfying for me....
franz's user avatar
  • 297
5 votes
0 answers
303 views

Electric field in QE calculation [closed]

I want to apply an electric field pointing in z-direction to a two-dimensional crystal residing in the xy-plane using Quantum Espresso. So far I noticed that there are two distinct ways to do so ...
franz's user avatar
  • 297
5 votes
1 answer
157 views

How to simulate the electron transfer during OER with AIMD?

I am trying to simulate the electron transfer from adsorbed H2O molecule to the electrode with AIMD. I guess I need to set up an external electric field, so the electron inside the H2O molecule would ...
Jack's user avatar
  • 2,027
4 votes
0 answers
130 views

Is it possible to obtain the current-voltage characteristic for a crystal using the Hartree–Fock (or DFT) calculation? [closed]

In continuation of the question of obtaining an electrical conductivity tensor (ECT) from the “first characteristics”, will my following suggestion be correct? Since a crystal with an applied-to-it ...
SFriendly's user avatar
  • 897
3 votes
1 answer
129 views

Can the electrical conductivity tensor of a crystal be obtained from a Hartree-Fock calculation?

Let’s assume that a crystal has been calculated by Hartree–Fock (HF) method (or DFT one), i.d., so to speak, the "first characteristics", which are eigenvalues and eigenvectors, as well as ...
SFriendly's user avatar
  • 897
3 votes
1 answer
222 views

Is the energy due to external electric field included in gromacs energy?

I have a Gromacs NVT simulation with a constant external electric field using the option "electric-field-z = 1.5 0 0 0". When calling gmx energy -f (...).edr to calculate the potential ...
curio's user avatar
  • 131
4 votes
1 answer
115 views

COSMO Model and Electric Potential on the Surface of the Cavity Inside Perfect Conductor

I am learning about COSMO model used in chemical engineering for calculating chemical potential and similiar quantites (actitvity coefficients) for solutes in solutions/mixtures. In the model, it is ...
Dario Mirić's user avatar
6 votes
0 answers
129 views

How to calculate and plot the electrostatic forces in a .pdb file [closed]

Given a pdb file that looks like the following: ...
fireball.1's user avatar
  • 1,083
7 votes
1 answer
3k views

How to generate a .tpr file from a .pdb or .xyz file in gromacs

I have a .pdb file for a single frame of water in a box. I need to calculate and analyse the electrostatic field for choosing a viable atom in this particular ...
fireball.1's user avatar
  • 1,083
12 votes
3 answers
566 views

Quantum chemistry in external electrostatic field?

Which quantum chemistry methods can be used in an external electrostatic field? Also which software supports that? I'm interested in anything from semiempirical (eg XTB) to DFT (eg ωB97, B3LYP-D3) ...
Alex I's user avatar
  • 1,038
5 votes
1 answer
66 views

What are the more efficient, or easier, methods of handling electromagnetic interactions?

Since metals, metalloids, non-metals, and composites, have differing characteristics, plug-and-play methods, so to speak, would be useful. Also, as it’s well known that a moving electrical field ...
M. Y. Zuo's user avatar
  • 153
12 votes
1 answer
788 views

Analyzing MD trajectory: molecule orientation

I'm running a MD simulation (in Gromacs) of dye molecules incorporated into polymer to determine how that system responds to external electric field. There are two order parameters that are used to ...
Roman's user avatar
  • 2,373
7 votes
1 answer
1k views

VASP error when trying to do calculations in the presence of an electric field

I am trying to observe the effect of the electric field on 2D materials. I applied electric field by introducing three tags: ...
Prarena Jamwal's user avatar
7 votes
1 answer
814 views

Adding external electric field in ORCA with specific strength

Can anybody share methods to apply an external Electric field in ORCA? thanks!
Federica's user avatar
8 votes
1 answer
295 views

Reading in E-field with CP2K

I have figured out a way to input a custom electric field in a .cube format, but I am not sure I am doing it in the proper way. Currently my file contains information for the magnitude of the electric ...
Jason M Gray's user avatar
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
  • 4,476
10 votes
1 answer
1k views

Electric Field Calculations in VASP

Can someone share appropriate tags and method to apply Electric Field in VASP?
Shahid Sattar's user avatar
13 votes
1 answer
148 views

Modelling ion Drift-Diffusion under an external electric potential, convergency in PDE?

Ion drift-diffusion under the effect of an external electric field is a phenomenon with a huge relevancy in light emitting devices, neuromorphic architectures and in general molecular electronics Up ...
SalvaCardona's user avatar
  • 1,590