⚛️ A module for solving and visualizing the Schrödinger equation.
Quantum Package : a programming environment for wave function methods
Hydrogen wavefunction modeling and electron probability density plots
Modeling and Crystallographic Utilities
A reference implementation for a quantum virtual machine in Python
Set of quantum chemistry programs and libraries
2D 3D Time independent FDM Schrodinger equation solver for arbitrary shape of well
An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.
FDF files for relaxation, PDOS and Denchar calculations in SIESTA 4.0.2 version as well as 4.1v and PSML supported version
Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum
Make interactive scatterplots of atomic orbitals and animate them.
A wave function tunneling across a barrier
Time-evolution of a wavefunction using a Krylov subspace expansion
A quantum wave function evolution simulator.
pythonic way
Program for calculating the energies of the eigenstates of hydrogen, as well as writing the specified (radial) wavefunction to a .txt file. This is my solution to a homework problem in computational atomic physics.
Visualization with animation and interactive plot
Continuous symmetry measures (CSM) of electronic wave function
A Rust module for manipulating VASP WAVECAR.
Artificial neural networks applied as molecular wave function solvers
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