Computational study demonstrates a robust projector-splitting integrator for molecular quantum dynamics, enabling large time steps without matrix inversion while strictly conserving total energy.
A numerical integrator is proposed for solving the multiconfiguration time-dependent Hartree (MCTDH) equations of motion, which are widely used in computations of molecular quantum dynamics. In contrast to existing integrators, the proposed algorithm does not require inverses of ill-conditioned density matrices and obviates the need for their regularization, allowing for large stepsizes also in the case of near-singular density matrices. The nonlinear MCTDH equations are split into a chain of linear differential equations that can all be efficiently solved by Lanczos approximations to the action of Hermitian-matrix exponentials, alternating with orthogonal matrix decompositions. The integrator is an extension to the Tucker tensor format of recently proposed projector-splitting integrators for the dynamical low-rank approximation by matrices and tensor trains (or matrix product states). The integrator is time-reversible and preserves both the norm and the total energy.
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Christian Lubich (2015) studied this question.
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