QCMaquis 4.0: Multi-Purpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group
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arXiv
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| Hauptverfasser: | , , , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866915564746702848 |
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| author | Szenes, Kalman Glaser, Nina Erakovic, Mihael Barandun, Valentin Mörchen, Maximilian Feldmann, Robin Battaglia, Stefano Baiardi, Alberto Reiher, Markus |
| author_facet | Szenes, Kalman Glaser, Nina Erakovic, Mihael Barandun, Valentin Mörchen, Maximilian Feldmann, Robin Battaglia, Stefano Baiardi, Alberto Reiher, Markus |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_01405 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | QCMaquis 4.0: Multi-Purpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group Szenes, Kalman Glaser, Nina Erakovic, Mihael Barandun, Valentin Mörchen, Maximilian Feldmann, Robin Battaglia, Stefano Baiardi, Alberto Reiher, Markus Computational Physics Strongly Correlated Electrons Chemical Physics Quantum Physics 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. |
| title | QCMaquis 4.0: Multi-Purpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group |
| topic | Computational Physics Strongly Correlated Electrons Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2505.01405 |