We present an advanced technique for the design and optimization of GaAsAlGaAs quantum cascade laser structures. It is based on the implementation of the simulated annealing algorithm with the purpose of determining a set of design parameters that satisfy predefined conditions, leading to an enhancement of the device output characteristics. Two important design aspects have been addressed: improved thermal behavior, achieved by the use of higher conduction band offset materials, and a more efficient extraction mechanism, realized via a ladder of three lower laser states, with subsequent pairs separated by the optical phonon energy. A detailed analysis of performance of the obtained structures is carried out within a full self-consistent rate equations model of the carrier dynamics. The latter uses wave functions calculated by the transfer matrix method, and evaluates all relevant carrier-phonon and carrier-carrier scattering rates from each quantized state to all others within the same and neighboring periods of the cascade. These values are then used to form a set of rate equations for the carrier density in each state, enabling further calculation of the current density and gain as a function of the applied field and temperature. This paper addresses the application of the described procedure to the design of λ∼9 μm GaAs-based mid-infrared quantum cascade lasers and presents the output characteristics of some of the designed optimized structures.