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The time-dependent multiconfiguration self-consistent-field method based onthe occupation-restricted multiple active space model is proposed (TD-ORMAS)for multielectron dynamics in intense laser fields. Extending the previouslyproposed time-dependent complete-active-space self-consistent-field method[TD-CASSCF; Phys. Rev. A, {\bf 88}, 023402 (2013)], which divides the occupiedorbitals into core and active orbitals, the TD-ORMAS method {\it further}subdivides the active orbitals into an arbitrary number of subgroups, and posesthe {\it occupation restriction} by giving the minimum and maximum number ofelectrons distributed in each subgroup. This enables highly flexibleconstruction of the configuration interaction (CI) space, allowing alarge-active-space simulation of dynamics, e.g., the core excitation orionization. The equations of motion both for CI coefficients and spatialorbitals are derived based on the time-dependent variational principle, and anefficient algorithm is proposed to solve for the orbital time derivatives.In-depth descriptions of the computational implementation are given in areadily programmable manner. The numerical application to the one-dimensionallithium hydride cluster models demonstrates that the high flexibility of theTD-ORMAS framework allows for the cost-effective simulations of multielectrondynamics, by exploiting systematic series of approximations to the TD-CASSCFmethod.

physical review. a, atomic, molecular, and optical physics/physical review, a, atomic, molecular, and optical physics

Time-dependent multiconfiguration self-consistent-field method based on  occupation restricted multiple active space model for multielectron dynamics  in intense laser fields