Questions tagged [electric-field]

Questions pertaining to electric fields wrt materials modeling.

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4 votes
0 answers
78 views

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

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 ...
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3 votes
0 answers
75 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 ...
  • 477
3 votes
0 answers
50 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 ...
  • 131
4 votes
1 answer
50 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 ...
6 votes
0 answers
60 views

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

Given a pdb file that looks like the following: ...
  • 1,083
7 votes
1 answer
568 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 ...
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13 votes
3 answers
254 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) ...
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5 votes
1 answer
62 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 ...
  • 153
12 votes
1 answer
404 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 ...
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6 votes
1 answer
668 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: ...
7 votes
1 answer
316 views

Adding external electric field in ORCA with specific strength

Can anybody share methods to apply an external Electric field in ORCA? thanks!
8 votes
1 answer
179 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 ...
6 votes
0 answers
225 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 ...
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9 votes
1 answer
649 views

Electric Field Calculations in VASP

Can someone share appropriate tags and method to apply Electric Field in VASP?
13 votes
1 answer
81 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 ...
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