Codes

Tensor-Train-Julia

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

H = \sum_{i,j} h_{ij} (a_i^\dagger a_j + \mathrm{c.c.}) + \sum_{i,j,k,l} V_{ijkl} (a_i^\dagger a_j^\dagger a_l a_k + \mathrm{c.c.})

for given $h,V$ . Different ordering schemes are implemented namely the Fiedler order and the best prefactor order.

References

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

PAW-VPAW is a Julia code to solve by a plane-wave discretisation linear eigenvalue problems of the form

(-\Delta +V)\psi = E\psi, \quad \text{with periodic b.c.}

where $V$ 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.

References

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.

Mi-Song Dupuy

Codes

Tensor-Train-Julia

References

PAW-VPAW

References