# Questions tagged [wavefunctions]

Refers to a mathematical description of a quantum state of a system.

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### What is the minimum basis set one should use?

If I'm interested in getting an answer that is minimally correct what is the minimum basis set level I should use? (i.e. anything less would be much less reliable) Obviously this depends on the ...
18 views

### How to get energy eigenstates using plane wave basis wavefunction .hdf5 output from Quantum ESPRESSO?

When compiled with the HDF5 flag on, Quantum ESPRESSO (QE) saves wavefunctions in the .save folder. At each k-point, we have an $m\times n$ matrix, where $m$ are the complex number entries of ...
57 views

### Visualizing wavefunctions in real space

I would like to generate wavefunctions as functions of spatial coordinates (X, Y, Z) using Gaussian G09 and then visualize them. How might I go about doing this? I am using Linux and my preferred ...
164 views

### How to use wavefunctions/density to determine which orbitals lead to edge states?

I have a large matrix for a 1D zigzag edge model of an otherwise $3\times 3$ tight-binding Hamiltonian (3 basis functions, each corresponding to an atomic orbital), involving the variable $k_x$. The ...
133 views

### How to numerically solve real-space 1D time-independent Schrodinger equation using 2D momentum-space Hamiltonian?

Consider the usual simple 2-level graphene Hamiltonian with mass in momentum-space where: $$H(k,V)=-t \sum_{\delta} [\cos(k\cdot\delta)\sigma_x-\sin(k\cdot\delta)\sigma_y+V\sigma_z],$$ where $t$ is ...
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### Wavefunction magnitudes being degenerate everywhere on parameter space even though energy degeneracies occur at isolated points?

Cross-posted here: https://physics.stackexchange.com/questions/635887/wavefunction-magnitudes-being-degenerate-everywhere-on-parameter-space-even-thou Consider the usual simple 2-level gapless ...
104 views

### How can I calculate and plot the molecular orbitals (MO's) from the Gaussian wavefunction file?

This a follow-up question to my previous question. And as per the answer one could create M.O orbitals from the primitives. As a new user of Gaussian, is there any method (or algorithm) to followed so ...
83 views

### How do I interpret the Gaussian16 wavefunction file?

I'm new to gaussian16. The wave function file that I obtain as a result of the "Energy" calculation. It consists of five distinct parts : PART 1 : ...
Similar to how a molecular orbital, also known as a 1-electron wavefunction, can be represented with a linear combination of “basis” functions, e.g., atomic orbitals (LCAO): \Phi(\mathbf{r})=\sum_i^...