QCMaquis 4.0: Multipurpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group

Szenes, Kalman; Glaser, Nina; Eraković, Mihael; Barandun, Valentin; Mörchen, Maximilian; Feldmann, Robin; Battaglia, Stefano; Baiardi, Alberto; Reiher, Markus (2025) QCMaquis 4.0: Multipurpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group. The Journal of Physical Chemistry A, 129 (32). pp. 7549-7574. ISSN 1089-5639

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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, multicomponent (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.

Item Type:	Article
Uncontrolled Keywords:	algorithms; chemical calculations; electronic structure; Hamiltonians; mathematical methods
Subjects:	NATURAL SCIENCES > Chemistry > Physical Chemistry NATURAL SCIENCES > Chemistry > Theoretical Chemistry
Divisions:	Division of Physical Chemistry
Depositing User:	Mihael Eraković
Date Deposited:	07 May 2026 10:37
URI:	https://fulir.irb.hr:/id/eprint/11866
DOI:	10.1021/acs.jpca.5c02970

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