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physics.chem-ph2023
Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the vibrational problem
Mads Greisen Højlund, Alberto Zoccante, Ove Christiansen
We derive equations of motion for bivariational wave functions with orthogonal adaptive basis sets and specialize the formalism to the coupled cluster ansatz. The equations are rel…
physics.chem-ph2023
Efficient time-dependent vibrational coupled cluster computations with time-dependent basis sets at the two-mode coupling level: full and hybrid TDMVCC[2]
Andreas Buchgraitz Jensen, Mads Greisen Højlund, Alberto Zoccante +2
The computation of the nuclear quantum dynamics of molecules is challenging, requiring both accuracy and efficiency to be applicable to systems of interest. Recently, theories have…
physics.chem-ph2023
General exponential basis set parametrization: Application to time-dependent bivariational wave functions
Mads Greisen Højlund, Alberto Zoccante, Ove Christiansen
We present equations of motion (EOMs) for general time-dependent wave functions with exponentially parametrized biorthogonal basis sets. The equations are fully bivariational in th…