The quantum-classical hybrid description of rare-gas clusters interacting with intense light pulses which we have developed is described in detail. Much emphasis is put on the treatment of screening electrons in the cluster which set the time scale for the evolution of the system and form the link between electrons strongly bound to ions and quasifree plasma electrons in the cluster. As an example, we discuss the dynamics of an Ar 147 cluster exposed to a short vuv laser pulse of 20 eV photon energy.The interaction of a cluster with intense radiation can be partitioned into three parts: ͑A͒ atomic ionization, ͑B͒ cooperative interaction of ions among each other and with electrons, and ͑C͒ relaxation. During phase ͑A͒ which lasts approximately until every second atom in the cluster is ͑singly͒ ionized, one can simply apply the atomic photoionization cross sections for many-electron atoms supplied, e.g., in PHYSICAL REVIEW A 76, 043203 ͑2007͒
The self-consistent phonons (SCP) method provides a consistent way to include anharmonic effects when treating a many-body quantum system at thermal equilibrium. The system is then described by an effective temperature-dependent harmonic Hamiltonian, which can be used to estimate the system's properties, such as its free energy or its vibrational spectrum. The numerical bottleneck of the method is the evaluation of Gaussian averages of the potential energy and its derivatives. Several algorithmic ideas/tricks are introduced to reduce the cost of such integration by orders of magnitude, e.g., relative to that of the previous implementation of the SCP approach by Calvo et al. [J. Chem. Phys. 133, 074303 (2010)]. One such algorithmic improvement is the replacement of standard Monte Carlo integration by quasi-Monte Carlo integration utilizing low-discrepancy sequences. The performance of the method is demonstrated on the calculation of vibrational frequencies of pyrene. It is then applied to compute the free energies of five isomers of water hexamer using the WHBB potential of Bowman and co-workers [J. Chem. Phys. 134, 094509 (2011)]. The present results predict the hexamer prism being thermodynamically most stable, with the free energy of the hexamer cage being about 0.2 kcal mol(-1) higher at all temperatures below T = 200 K.
Low energy antiprotons have been used previously to give benchmark data for theories of atomic collisions. Here we present measurements of the cross section for single, nondissociative ionization of molecular hydrogen for impact of antiprotons with kinetic energies in the range 2-11 keV, i.e., in the velocity interval of 0.3-0.65 a.u. We find a cross section which is proportional to the projectile velocity, which is quite unlike the behavior of corresponding atomic cross sections, and which has never previously been observed experimentally.
A scheme to probe dissipative multielectron motion in time is introduced. In this context attosecond probing enables one to obtain information which is lost at later times and cannot be retrieved by conventional methods in the energy domain due to the incoherent nature of the dynamics. As a specific example we will trace the transient charging of ions in a rare-gas cluster during a strong femtosecond vacuum-ultraviolet pulse by means of delayed attosecond pulses.
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