Tensor-Train-Julia is a Julia package implementing the basic tensor train routines: TT decomposition, ALS/MALS algorithm to solve linear equation or eigenvalue problems. It is also possible to compute ground-states of operators of the form
for given . Different ordering schemes are implemented namely the Fiedler order and the best prefactor order.
Barcza, G., Legeza, Ö., Marti, K. H., & Reiher, M. (2011). Quantum-information analysis of electronic states of different molecular structures. Physical Review A, 83(1), 012508.
Dupuy, M. S., & Friesecke, G. (2021). Inversion symmetry of singular values and a new orbital ordering method in tensor train approximations for quantum chemistry. SIAM Journal on Scientific Computing, 43(1), B108-B131.
PAW-VPAW is a Julia code to solve by a plane-wave discretisation linear eigenvalue problems of the form
where has Coulomb singularities. The PAW and VPAW methods are implemented to compare their performances against a direct discretisation. This code is not being maintained anymore.
Blöchl, P. E. (1994). Projector augmented-wave method. Physical review B, 50(24), 17953.
Dupuy, M. S. (2020). Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics. arXiv preprint arXiv:2002.00512.