The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …

A review is given on the multiconfiguration time-dependent Hartree (MCTDH) method, which
is an algorithm for propagating wavepackets. The formal derivation, numerical …

I. Introduction Chemical change is brought about by the motion of electrons and nuclei within
reactingmolecules. The description of this internal motion is the subject of molecular …

A general unitary time evolution method for wave packets defined on a fixed ℒ2 basis is
developed. It is based on the Lanczos reduction of the full N× N Hamiltonian to ap …

Eric Heller Is Professor of Chemistry at University of California, Los Ange-les. He received
his BS degree from the Universityof Minnesota in 1968 and the Ph. D. at Harvard University …

Strong motivation exists for develo** semiclassical methods which can reliably and
conveniently supplant exact quantum dynamics. Classical trajectories, which are at the heart …

The process of molecule formation in the primordial gas is considered in the framework of
Friedmann cosmological models from redshift z= 1e4 to z= 0. First, a comprehensive …

The computational description of correlated electronic structure, and particularly of excited
states of many-electron systems, is an anticipated application for quantum devices. An …

A time-dependent picture of vibrational Raman scattering in the weak field limit is presented.
From this viewpoint we can separate the static effects. due to the coordinate dependence of …

2 1 Introduction the most salient points are just that a molecule can exist in a variety of states
depending on how its electrons are distributed among a set of molecular orbitals, and that …