Electronic energy levels with the help of trajectory-guided random grid of coupled wave packets. I. Six-dimensional simulation of H2.
As a preliminary to future work on the behavior of atoms and molecules in strong time-dependent fields, we apply the coupled coherent-states (CCS) technique of multidimensional phase-space quantum dynamics to obtain Born-Oppenheimer energy levels of electrons in molecules. Unlike traditional approaches based on atomic and molecular-orbital basis sets and time-independent Schrodinger equation the CCS method exploits the solution of the time-dependent Schrodinger equation in the basis of Monte Carlo-selected trajectory-guided coherent states, which treat classical electron correlations exactly. In addition the CCS trajectories move over averaged potentials, which remove the Coulombic singularities.
Shalashilin
Dmitrii V
DV
Physical and Theoretical Chemistry Laboratory Oxford University, South Parks Road, Oxford OX1 3QZ, United Kingdom. dmitry.shalashilin@chem.ox.ac.uk
Child
Mark S
MS