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Dynamical electronic- and vibrational-structure theories have received a growing interest in the last years due to their ability to simulate spectra recorded with ultrafast experimental techniques. The exact time evolution of a molecular system can, in principle, be obtained from the time-dependent version of full configuration interaction. Such an approach is, however, limited to few-atom systems due to the exponential increase of its cost with the system dimension. In the present work, we overcome this unfavorable scaling by employing the time-dependent density matrix renormalization group (TD-DMRG) which parametrizes the time-dependent wavefunction as a matrix product state. The time-dependent Schroedinger equation is then integrated with a sweep-based algorithm, as in standard time-independent DMRG. Unlike other TD-DMRG approaches, the one presented here leads to a set of coupled equations that can be integrated exactly. The resulting theory enables us to study real- and imaginary-time evolutions of Hamiltonians comprising more than 20 degrees of freedom that are challenging for current state-of-the-art quantum dynamics algorithms. We apply our algorithm to the simulation of quantum dynamics of models of increasing complexity, ranging from simple excitonic Hamiltonians to more complex ab-initio vibronic ones.
Configuration-interaction-type calculations on electronic and vibrational structure are often the method of choice for the reliable approximation of many-particle wave functions and energies. The exponential scaling, however, limits their application
Matrix product state has become the algorithm of choice when studying one-dimensional interacting quantum many-body systems, which demonstrates to be able to explore the most relevant portion of the exponentially large quantum Hilbert space and find
Motivated by the existence of exact many-body quantum scars in the AKLT chain, we explore the connection between Matrix Product State (MPS) wavefunctions and many-body quantum scarred Hamiltonians. We provide a method to systematically search for and
The similarities between Hartree-Fock (HF) theory and the density-matrix renormalization group (DMRG) are explored. Both methods can be formulated as the variational optimization of a wave-function ansatz. Linearization of the time-dependent variatio
We demonstrate that the optimal states in lossy quantum interferometry may be efficiently simulated using low rank matrix product states. We argue that this should be expected in all realistic quantum metrological protocols with uncorrelated noise an