QCMaquis
The QCMaquis software suite allows for an efficient optimization of a matrix product state (MPS) wave function based on external page asecond-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 page relativistic quantum chemical Hamiltonians [2], respectively, in a unified framework. We have implemented the external page special 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 page OpenMolcasthat results in published material should cite the set-up steered by settings and warm-up procedures described in:
Check for a preprint on external page arXiv.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 page J. 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 page J. 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 page J. Chem. Theory Comput. 2016, 12, 5881.