Fast, scalable master equation solution algorithms. IV. Lanczos iteration with diffusion approximation preconditioned iterative inversion

摘要: In this paper we propose a second linearly scalable method for solving large master equations arising in the context of gas-phase reactive systems. The new is based on well-known shift-invert Lanczos iteration using GMRES preconditioned diffusion approximation to equation provide inverse matrix. way avoid cubic scaling traditional solution methods while maintaining speed partial spectral decomposition. tested modeling formation propargyl from reaction singlet methylene with acetylene, proceeding through long-lived isomerizing intermediates.