# Questions tagged [wavefunctions]

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

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### 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 ...
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### 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 ...
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### 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 : ...
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### 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 ...
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^...