The paper on acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with multi-configurational wavefunction was selected as a cover article in J. Comput. Chem., Vol. 20, Issue 35 (Cover designed by M. Nakano).
M. Okoshi and H. Nakai, J. Comput. Chem., 35, 1473 (2014) [Cover image].
Ab initio molecular dynamics (AIMD) simulation with multi-configurational wavefunction theories is a powerful tool to demonstrate chemical reaction dynamics, particularly for photochemical reactions with non-radiative transitions. However, the high computational costs of ab initio calculations are one of the bottlenecks of AIMD simulations. We extend the Lagrange interpolation of molecular orbital (LIMO) technique, which provides an efficient MO initial guess by MO propagations along the time axis, into multi-configurational self-consistent field (M-CSCF) theories. The extended LIMO method accelerated SCF convergences in AIMD simulations, involving chemical reactions in the excited state.