Quante.jl

An open-source implementation of quantum-chemistry methods in the Julia programming language. These codes are based on Rick Muller's pyquante2 (https://github.com/rpmuller/pyquante2/).

Julia is a high-level dynamic programming language that is capable of fast execution. In particular it can generate performant code targetting SIMD, parallelisation and GPU execution, from high level constructions.

ToDo

• [x] Debug H2O / LiF RHF energy error
• [ ] Add CCSD 'explicit forloops' - see Psi4Numpy https://github.com/psi4/psi4numpy/blob/master/Coupled-Cluster/CCSD.py
• [ ] Add CCSD 'Tensor contractions' - via https://github.com/Jutho/TensorOperations.jl
• [ ] Play with C∞ / D∞ symmetry for diatomic CCSD interaction energies

References

• Attila Szabo and Neil S. Ostlund - Modern Quantum Chemistry (https://www.amazon.co.uk/Modern-Quantum-Chemistry-Introduction-Electronic/dp/0486691861)
• David B. Cook - Handbook of Computational Quantum Chemistry (https://www.amazon.co.uk/Handbook-Computational-Quantum-Chemistry-Dover/dp/0486443078)
• PyQuante2 (https://github.com/rpmuller/pyquante2)