Questions tagged [electric-field]
Questions pertaining to electric fields wrt materials modeling.
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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}(...
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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....
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Electric field in QE calculation
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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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How to calculate and plot the electrostatic forces in a .pdb file [closed]
Given a pdb file that looks like the following:
...
- 1,083
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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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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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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 ...
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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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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:
...
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Adding external electric field in ORCA with specific strength
Can anybody share methods to apply an external Electric field in ORCA? thanks!
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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 ...
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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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Electric Field Calculations in VASP
Can someone share appropriate tags and method to apply Electric Field in VASP?
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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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