Questions tagged [electron-density]
The electron-density tag has no usage guidance.
18
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How to calculate the charge density using Quantum Espresso?
How do I modify the input file below to calculate the charge density (DENS) using Quantum Espresso?
Input file:
...
- 301
5
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1
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What do we get by integrating over the charge density data of a material system calculated with DFT?
I am confused as to whether integrating over the charge density gets us the number of valence electrons in the material system or the total number of valence electrons in the material system.
Let's ...
- 1,481
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What kind of self-consistent field (SCF) density representation is this?
I was given a file containing computed data for the 3D electron density. I'm supposed to use gradient method to find maxima of electron density. I do not understand how these values represent the ...
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Comparing 3-D quantities (e.g. electron densities)
Let's assume a scenario:
We have extracted electron density F for ground electronic state S of molecule A and electron density G for a frank-condon excited state E of the same molecule A. We have ...
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Is this method of obtaining only the exact "first excited state" density correct, under select conditions that makes it mathematically non-ambiguous?
(For context, see my other question here; this has been disproven (albeit contestedly), and is not even well-defined in the first place, so I'm going to ask a slightly different (and well-defined) ...
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Is this method of obtaining only the exact "other" densities, and no other properties w.l.o.g, correct?
In Kohn-Sham DFT, the exact density of the ground-state wavefunction is given by summing the squares of the filled K-S orbitals.
Suppose now that one only needs the exact density (and nothing else w.l....
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4
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1
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59
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How to properly compute volume bound by surface with uniform electronic density, from data in a cube file?
As a example, I ran the following DFT single point energy calculation on NWChem, to get a cube file with electron density data for 1.1.1-Propellane (the geometry was optimized beforehand):
...
- 4,048
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470
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Molecular orbital values on grid points in PySCF?
I am looking for a way to easily evaluate individual molecular orbitals on a grid(assuming a single determinant method for now) in PySCF.
I am aware on how to generate efficient grids for real-space ...
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How to generate a 3D electron density surface from fchk file using GaussView 6 without Gaussian
I tried to generate a density surface (the one from red to blue) for Clothianidin, but GaussView 6 gives me errors.
I am using GaussView 6.0 without Gaussian installed on the same machine. Gaussian16 ...
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Which software is suitable for visualizing the electron wavefunctions in a crystal?
I'd like to use the tight-binding model with a linear combination of atomic orbitals.
It should show the full energy bands, as well as the spatial probability distribution for each eigenfunction of ...
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Calculating the electrostatic potential of a molecule: what is a good 3D Poisson equation solver? [closed]
I was wondering if anybody can recommend an easy-to-use library/program to solve the 3D Poisson equation $\nabla^2 V(r,\theta,\phi) = \rho(r,\theta,\phi)$ with vanishing solutions at infinity:
$$V(r,\...
- 896
4
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1
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One-to-one correspondence between electron density and external (Coulomb) potential
I calculated the electron density of a molecule by a DFT software (Gaussian 16) with a standard setting in terms of the basis set and hybrid functional. After that calculation, I viewed the plot about ...
- 1,779
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141
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Can a CHGCAR file be converted into a CIF file?
A .cif file can be used for multiple purposes and is a more generic format to store atomic data.
- 1,481
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2
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How to process electron-density data from a CHGCAR for better handling?
We all know that Vesta helps us visualize the electron clouds present in the CHGCAR data, but I am looking for a better way to process the electron-density data we get in a CHGCAR file for compact ...
- 1,481
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What is the format of the electron-density data in a CHGCAR file?
Rephrasing the above, what is the pattern in which the electron-density data is stored in the CHGCAR file?
I understand that the electron density data in a CHGCAR file is in the form of a 3D Fortran ...
- 1,481
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Is "Valence Electron Density" and "Electron Density" data of a molecule the same thing? [closed]
I'm wondering specifically in the context of calculating physical properties from valence-electron-density data using DFT, MD, and or ML (machine learning).
- 1,481
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Can I have a bond formed for only one spin?
I'm making a topological analysis of a nanotube interacting with some metals.
The steps for the calculations were:
Optimizing the geometry (I am using SIESTA code).
Obtain the electronic density for ...
- 22.3k
19
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Interpreting electron localization function (ELF) results
Studying the interaction of a boron-nitride nanostructure with lead, we calculated the wave function using Gaussian software (single point energy with basis-set mix 6-311G++/lanl2dz and hseh1pbe ...
- 22.3k