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The inherently high computational cost of iterative self-consistent-field(SCF) methods proves to be a critical issue delaying visual and haptic feedbackin real-time quantum chemistry. In this work, we introduce two schemes for SCFacceleration. They provide a guess for the initial density matrix of the SCFprocedure generated by extrapolation techniques. SCF optimizations thenconverge in fewer iterations, which decreases the execution time of the SCFoptimization procedure. To benchmark the proposed propagation schemes, wedeveloped a test bed for performing quantum chemical calculations on sequencesof molecular structures mimicking real-time quantum chemical explorations.Explorations of a set of six model reactions employing the semi-empiricalmethods PM6 and DFTB3 in this testing environment showed that the proposedpropagation schemes achieved speedups of up to thirty percent as a consequenceof a reduced number of SCF iterations.

Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies