3 papers
physics.comp-ph2025
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…
physics.chem-ph2022
Vibrational tunneling spectra of molecules with asymmetric wells: a combined vibrational configuration interaction and instanton approach
Mihael Eraković, Marko T. Cvitaš
A combined approach that uses the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) method together with the semiclassical instanton theory w…
physics.chem-ph2020
Tunneling splittings of vibrationally excited states using general instanton paths
Mihael Eraković, Marko T. Cvitaš
A multidimensional semiclassical method for calculating tunneling splittings in vibrationally excited states of molecules using Cartesian coordinates is developed. It is an extensi…