Quantum nuclear extension of electron nuclear dynamics on folded effective-potential surfaces.

A perennial problem in quantum scattering calculations is accurate theoretical treatment of low energy collisions. We propose a method of extracting a folded, nonadiabatic, effective potential energy surface from electron nuclear dynamics (END) trajectories; we then perform nuclear wave packet dynamics on that surface and calculate differential cross sections for two-center, one (active) electron systems.

Construction of basis sets for time-dependent studies.

The common basis sets constructed for use in electronic structure calculations have been found inadequate for the representation of electrons participating in nonadiabatic time-dependent dynamics calculations. In this paper we outline an approach to construct electronic bases better suited for dynamical processes such as energy deposition and charge transfer in binary collisions of ions, atoms, and molecules. Since electrons of many-atom systems commonly are represented by orbitals formed as linear combinations of atomic orbitals, the focus is on atomic basis sets.

Strong isotope effects on the charge transfer in slow collisions of He2+ with atomic hydrogen, deuterium, and tritium.

Probabilities and cross sections for charge transfer by He2+ impact on atomic hydrogen (H), deuterium (D), and tritium (T) at low collision energies are calculated. The results are obtained using an ab initio theory, which solves the time-dependent Schrödinger equation. For the H target, excellent agreement is achieved between the present and previous results.

Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems.

A new program for band structure calculations of periodic one-dimensional systems has been constructed. It is distinguishable from other codes by the efficient two-electron integral evaluation and the integration schemes of the density matrix in the first Brillouin zone. The computation of polymeric two-electron integrals is based on the McMurchie Davidson algorithm and builds batches of the different cell indices included in the polymeric system.

Charge exchange and threshold effect in the energy loss of slow projectiles.

In this Letter, we study charge exchange and energy loss of protons, taking into account the dynamics of both nuclei and electrons during the collision with atomic hydrogen, helium, and neon targets. We obtain the nuclear and electronic contributions to the energy loss as well as the charge exchange probability, and the total cross section for charge exchange. We find a low-energy threshold in the electronic energy loss due to the quantization of excited states.