theochem/ModelHamiltonian
Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
This tool helps computational chemists and physicists set up quantum chemistry simulations for simplified model systems. You provide information about the connections within your molecular system, like a lattice structure, and specify the type of Hamiltonian you want to model. It then generates the essential 1- and 2-electron integrals needed to run calculations in external quantum chemistry software packages.
Use this if you need to generate specific 1- and 2-electron integrals for various model Hamiltonians to use with your existing molecular quantum chemistry software.
Not ideal if you are looking for a full quantum chemistry simulation package rather than a tool for generating integral inputs.
Stars
55
Forks
28
Language
Python
License
LGPL-3.0
Category
Last pushed
Feb 04, 2026
Commits (30d)
0
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