Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

I have developed "tennis elbow" from lugging this book around the past four weeks, but it is worth the pain, the effort, and the aspirin. It is also worth the (relatively speaking) bargain price. Including appendixes, this book contains 894 pages of text. The entire panorama of the neural sciences is surveyed and examined, and it is comprehensive in its scope, from genomes to social behaviors. The editors explicitly state that the book is designed as "an introductory text for students of biology, behavior, and medicine," but it is hard to imagine any audience, interested in any fragment of neuroscience at any level of sophistication, that would not enjoy this book. The editors have done a masterful job of weaving together the biologic, the behavioral, and the clinical sciences into a single tapestry in which everyone from the molecular biologist to the practicing psychiatrist can find and appreciate his or

Principles of Neural Science

The organization of behavior: A neuropsychological theory

QUANTUM gravitational effects are usually ignored in calculations of the formation and evolution of black holes. The justification for this is that the radius of curvature of space-time outside the event horizon is very large compared to the Planck length (Għ/c3)1/2 ≈ 10−33 cm, the length scale on which quantum fluctuations of the metric are expected to be of order unity. This means that the energy density of particles created by the gravitational field is small compared to the space-time curvature. Even though quantum effects may be small locally, they may still, however, add up to produce a significant effect over the lifetime of the Universe ≈ 1017 s which is very long compared to the Planck time ≈ 10−43 s. The purpose of this letter is to show that this indeed may be the case: it seems that any black hole will create and emit particles such as neutrinos or photons at just the rate that one would expect if the black hole was a body with a temperature of (κ/2π) (ħ/2k) ≈ 10−6 (M/M)K where κ is the surface gravity of the black hole1. As a black hole emits this thermal radiation one would expect it to lose mass. This in turn would increase the surface gravity and so increase the rate of emission. The black hole would therefore have a finite life of the order of 1071 (M/M)−3 s. For a black hole of solar mass this is much longer than the age of the Universe. There might, however, be much smaller black holes which were formed by fluctuations in the early Universe2. Any such black hole of mass less than 1015 g would have evaporated by now. Near the end of its life the rate of emission would be very high and about 1030 erg would be released in the last 0.1 s. This is a fairly small explosion by astronomical standards but it is equivalent to about 1 million 1 Mton hydrogen bombs. It is often said that nothing can escape from a black hole. But in 1974, Stephen Hawking realized that, owing to quantum effects, black holes should emit particles with a thermal distribution of energies — as if the black hole had a temperature inversely proportional to its mass. In addition to putting black-hole thermodynamics on a firmer footing, this discovery led Hawking to postulate 'black hole explosions', as primordial black holes end their lives in an accelerating release of energy.

Black Hole Explosions

The task of quantizing general relativity raises serious questions about the meaning of the present formulation and interpretation of quantum mechanics when applied to so fundamental a structure as the space-time geometry itself. This paper seeks to clarify the foundations of quantum mechanics. It presents a reformulation of quantum theory in a form believed suitable for application to general relativity. The aim is not to deny or contradict the conventional formulation of quantum theory, which has demonstrated its usefulness in an overwhelming variety of problems, but rather to supply a new, more general and complete formulation, from which the conventional interpretation can be deduced. The relationship of this new formulation to the older formulation is therefore that of a metatheory to a theory, that is, it is an underlying theory in which the nature and consistency, as well as the realm of applicability, of the older theory can be investigated and clarified.

"relative State" Formulation of Quantum Mechanics

Revival and robustness of Bures distance discord under decoherence channels

Generation of coherent Smith-Purcell (cSPr) and transition/diffraction radiation using a single bunch or a pre-modulated relativistic electron beam is one of the growing research areas aiming at the development of radiation sources and beam diagnostics for accelerators. We report the results of comparative experimental studies of terahertz radiation generation by an electron bunch and micro-bunched electron beams and the spectral properties of the coherent transition and SP radiation. The properties of cSPr spectra are investigated and discussed, and excitations of the fundamental and second harmonics of cSPr and their dependence on the beam-grating separation are shown. The experimental and theoretical results are compared, and good agreement is demonstrated.

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Observation of coherent Smith-Purcell and transition radiation driven by single bunch and micro-bunched electron beams

Entanglement witness via quantum-memory-assisted entropic uncertainty relation

Laser-plasma based accelerator has the potential to dramatically reduce the size and cost of future x-ray light sources to the university-laboratory scale. However, the large energy spread of the laser-plasma accelerated electron beam may hinder the way for short wavelength free-electron laser generation. In this paper, we propose a novel method for directly imprinting strong coherent micro-bunching on the electron beam with large intrinsic energy spread by using a wavefront-tilted conventional optical laser beam and a weak dipole magnet. Theoretical analysis and numerical simulations demonstrate that this technique can be used for the generation of fully coherent femtosecond soft x-ray radiation at gigawatts level with a very short undulator.

Dong Wang

Papers

Revival and robustness of Bures distance discord under decoherence channels

Observation of coherent Smith-Purcell and transition radiation driven by single bunch and micro-bunched electron beams

Entanglement witness via quantum-memory-assisted entropic uncertainty relation

Generating intense fully coherent soft x-ray radiation based on a laser-plasma accelerator

Effects of Grain Boundary Characteristics on Its Capability to Trap Point Defects in Tungsten