QCMaquis 4.0: Multi-Purpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group
Abstract
QCMaquis is a quantum chemistry software package for general molecular structure calculations in a matrix product state/matrix product operator formalism of the density matrix renormalization group (DMRG). It supports a wide range of features for electronic structure, multi-component (pre-Born-Oppenheimer), anharmonic vibrational structure, and vibronic calculations. In addition to the ground and excited state solvers, QCMaquis allows for time propagation of matrix product states based on the tangent-space formulation of time-dependent DMRG. The latest developments include transcorrelated electronic structure calculations, very recent vibrational and vibronic models, and a convenient Python wrapper, facilitating the interface with external libraries. This paper reviews all the new features of QCMaquis and demonstrates them with new results.
Keywords
Cite
@article{arxiv.2505.01405,
title = {QCMaquis 4.0: Multi-Purpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group},
author = {Kalman Szenes and Nina Glaser and Mihael Erakovic and Valentin Barandun and Maximilian Mörchen and Robin Feldmann and Stefano Battaglia and Alberto Baiardi and Markus Reiher},
journal= {arXiv preprint arXiv:2505.01405},
year = {2025}
}
Comments
78 pages, 18 figures, 2 tables