ArticleThe journal of physical chemistry. A2025
QCMaquis 4.0: Multipurpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group.
Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Modal Backflow Neural Quantum States for Anharmonic Vibrational Calculations.Journal of chemical theory and computation · 2026Article
- DMRG/FQ: A Polarizable Embedding Approach Combining Density Matrix Renormalization Group and Fluctuating Charges.Journal of chemical theory and computation · 2026Article
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9 authors.
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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.
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