Computer simulation of complex, strongly coupled nanometer-scale systems: Breaking the billion atom barrier

AbstractThe capabilities of polymer science and computational chemistry are reaching a point of convergence. New computer hardware and novel computational methods have created opportunities to investigate new polymeric materials, as well as to model and predict their properties. The recent arrival of massively parallel computers and new algorithms for sharing computational tasks among many processors now bring simulation sizes on the order of 109 atoms to within reasonable time limits and will allow for new studies in emerging fields such as molecular nanotechnology

Classical approach in quantum physics

The application of a classical approach to various quantum problems - the secular perturbation approach to quantization of a hydrogen atom in external fields and a helium atom, the adiabatic switching method for calculation of a semiclassical spectrum of hydrogen atom in crossed electric and magnetic fields, a spontaneous decay of excited states of a hydrogen atom, Gutzwiller's approach to Stark problem, long-lived excited states of a helium atom recently discovered with the help of Poincar$\acute{\mathrm{e}}$ section, inelastic transitions in slow and fast electron-atom and ion-atom collisions - is reviewed. Further, a classical representation in quantum theory is discussed. In this representation the quantum states are treating as an ensemble of classical states. This approach opens the way to an accurate description of the initial and final states in classical trajectory Monte Carlo (CTMC) method and a purely classical explanation of tunneling phenomenon. The general aspects of the structure of the semiclassical series such as renormgroup symmetry, criterion of accuracy and so on are reviewed as well. In conclusion, the relation between quantum theory, classical physics and measurement is discussed.Comment: This review paper was rejected from J.Phys.A with referee's comment "The author has made many worthwhile contributions to semiclassical physics, but this article does not meet the standard for a topical review"

Investigating the nature of motion in 3D perturbed elliptic oscillators displaying exact periodic orbits

We study the nature of motion in a 3D potential composed of perturbed elliptic oscillators. Our technique is to use the results obtained from the 2D potential in order to find the initial conditions generating regular or chaotic orbits in the 3D potential. Both 2D and 3D potentials display exact periodic orbits together with extended chaotic regions. Numerical experiments suggest, that the degree of chaos increases rapidly, as the energy of the test particle increases. About 97% of the phase plane of the 2D system is covered by chaotic orbits for large energies. The regular or chaotic character of the 2D orbits is checked using the S(c) dynamical spectrum, while for the 3D potential we use the S(c) spectrum, along with the P(f) spectral method. Comparison with other dynamical indicators shows that the S(c) spectrum gives fast and reliable information about the character of motion.Comment: Published in Nonlinear Dynamics (NODY) journa

Scattering in the quasiperiodic and stochastic regimes

The results of a quasiclassical investigation of the scattering process for a colinear collision between a particle and two coupled anharmonic oscillators are reported. The energy transfer was found to fall dramatically at the critical energy where the oscillators made the transition from quasiperiodic to stochastic motion

An Efficient Algorithm for Calculating the Heat Capacity of a Large-scale Molecular System

We present an efficient algorithm for computing the heat capacity of a large-scale molecular system. The new algorithm is based on a special Gaussian quadrature whose abscissas and weights are obtained by a simple Lanczos iteration. Our numerical results have indicated that this new computational scheme is quite accurate. We have also shown that this method is at least a hundred times faster than the earlier apporach that is based on esitimating the density of states and integrating with a simple quadrature formula

Semiclassical eigenenergies in the wake of fast ions in solids

We compare the semiclassical and quantum mechanical eigenenergies of an electron in the wake of a fast, highly charged ion traversing a solid. The classical dynamics of this system shows a transition from regular to chaotic motion as a function of the binding energy. The transition can also be seen in the quantal spectra. We find evidence for a connection between bifurcation of tori and disorder in the energy level sequences. 21 refs., 4 figs