Multidimensional Tunneling Dynamics Employing Quantum-Trajectory Guided Adaptable Gaussian Bases.

An efficient basis representation of time-dependent wavefunctions is essential for theoretical studies of high-dimensional molecular systems exhibiting large-amplitude motion. For fully coupled anharmonic systems, the complexity of a general wavefunction scales exponentially with the system size; therefore, for practical reasons, it is desirable to adapt the basis to the time-dependent wavefunction at hand. Often times on this quest for a minimal basis representation, time-dependent Gaussians are employed, in part because of their localization in both configuration and momentum spaces and also because of their direct connection to classical and semiclassical dynamics, guiding the evolution of the basis function parameters. In this work, the quantum-trajectory guided adaptable Gaussian (QTAG) bases method [