Quantum growA quantum dynamics sampling approach for growing potential energy surfaces and nonadiabatic couplings

Oded Godsi, Michael A. Collins, and Uri Peskin A quantum sampling algorithm for the interpolation of diabatic potential energy matrices by the Grow method is introduced. The new procedure benefits from penetration of the wave packet into classically forbidden regions, and the accurate quantum mechanical description of nonadiabatic transitions. T ... [J. Chem. Phys. 132, 124106 (2010)] published Thu Mar 25, 2010.