Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies

Journal of Chemical Theory and Computation
Adrian H MühlbachMarkus Reiher

Abstract

The inherently high computational cost of iterative self-consistent field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemistry. In this work, we introduce two schemes for SCF acceleration. They provide a guess for the initial density matrix of the SCF procedure generated by extrapolation techniques. SCF optimizations then converge in fewer iterations, which decreases the execution time of the SCF optimization procedure. To benchmark the proposed propagation schemes, we developed a test bed for performing quantum chemical calculations on sequences of molecular structures mimicking real-time quantum chemical explorations. Explorations of a set of six model reactions employing the semi-empirical methods PM6 and DFTB3 in this testing environment showed that the proposed propagation schemes achieved speedups of up to 30% as a consequence of a reduced number of SCF iterations.

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Citations

Jul 23, 2016·Journal of Chemical Information and Modeling·Alain C Vaucher, Markus Reiher
Oct 7, 2016·Journal of Chemical Theory and Computation·Haichen Li, David J Yaron
Feb 17, 2017·Journal of Chemical Theory and Computation·Alain C Vaucher, Markus Reiher
Sep 4, 2019·Nature Chemistry·Laura FaliveneLuigi Cavallo
Jul 3, 2018·Science Advances·Michael O'ConnorDavid R Glowacki
Feb 9, 2019·Journal of Chemical Theory and Computation·Pavlo O DralWalter Thiel
Mar 9, 2018·Journal of Chemical Theory and Computation·Michael A HeuerMarkus Reiher
Jul 19, 2019·Journal of Chemical Theory and Computation·Lee-Ping Wang, Chenchen Song
Sep 7, 2018·Journal of Chemical Theory and Computation·Tamara Husch, Markus Reiher
Apr 13, 2018·Journal of Chemical Theory and Computation·Alain C Vaucher, Markus Reiher
Nov 14, 2018·The Journal of Physical Chemistry. a·Gregor N SimmMarkus Reiher

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