QCMaquis

The QCMaquis software suite allows for an efficient optimization of a matrix product state (MPS) wave function based on external pageasecond-generation density matrix renormalization group (DMRG) algorithm. The quantum-chemical operators are represented as matrix product operators (MPOs) which provides the necessary flexibility to accommodate abelian and non-abelian symmetries as well as the implementation of non-relativistic and external pagerelativistic quantum chemical Hamiltonians [2], respectively, in a unified framework. We have implemented the external pagespecial unitary group of degree 2 (SU(2)) in the MPO representation of the non-relativistic Hamiltonian to ensure spin conservation.

Obtaining QCMaquis

The QCMaquis software can be downloaded from the SCINE web page

Citations

We kindly request that, for reproducibility reasons, any use of the QCMaquis software suite for DMRG calculations in external pageOpenMolcasthat results in published material should cite the set-up steered by settings and warm-up procedures described in:

Check for a preprint on external pagearXiv.org (to appear soon).

Freitag L.; Keller S.; Knecht S.; Lindh R.; Ma Y.; Stein C. J.; Reiher M. in preparation.

The DMRG calculations are then conducted with the software QCMaquis that requires a citation. It is described in the following paper:

S. Keller, M. Dolfi, M. Troyer, M. Reiher, external pageJ. Chem. Phys.2015, 143, 244118.

For the use of data in published material obtained by means of the DMRG-NEVPT2 module we kindly request to cite:

L. Freitag, S. Knecht, C. Angeli, M. Reiher, external pageJ. Chem. TheoryComput.,13,451-459 (2017).

For the use of data in published material obtained by means of the MPS-SI module we kindly request to cite:

S. Knecht, S. Keller, J. Autschbach, M. Reiher, external pageJ. Chem. Theory Comput. 2016, 12, 5881.