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physics.chem-ph2025
N-Mode Quantized Anharmonic Vibronic Hamiltonians for Matrix Product State Dynamics
Valentin Barandun, Nina Glaser, Markus Reiher
Theoretical predictions of photochemical processes are essential for interpreting and understanding spectral features. Reliable quantum dynamics calculations of vibronic systems re…
physics.comp-ph2025★ 5 cited
QCMaquis 4.0: Multi-Purpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group
Kalman Szenes, Nina Glaser, Mihael Erakovic +6
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 reno…