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

We review in detail a number of approaches that have been adopted to try and explain the remarkable observation of our accelerating universe. In particular we discuss the arguments for and recent progress made towards understanding the nature of dark energy. We review the observational evidence for the current accelerated expansion of the universe and present a number of dark energy models in addition to the conventional cosmological constant, paying particular attention to scalar field models such as quintessence, K-essence, tachyon, phantom and dilatonic models. The importance of cosmological scaling solutions is emphasized when studying the dynamical system of scalar fields including coupled dark energy. We study the evolution of cosmological perturbations allowing us to confront them with the observation of the Cosmic Microwave Background and Large Scale Structure and demonstrate how it is possible in principle to reconstruct the equation of state of dark energy by also using Supernovae Ia observational data. We also discuss in detail the nature of tracking solutions in cosmology, particle physics and braneworld models of dark energy, the nature of possible future singularities, the effect of higher order curvature terms to avoid a Big Rip singularity, and approaches to modifying gravity which leads to a late-time accelerated expansion without recourse to a new form of dark energy.

Dynamics of dark energy

Modified gravity theories have received increased attention lately due to combined motivation coming from high-energy physics, cosmology, and astrophysics. Among numerous alternatives to Einstein's theory of gravity, theories that include higher-order curvature invariants, and specifically the particular class of $f(R)$ theories, have a long history. In the last five years there has been a new stimulus for their study, leading to a number of interesting results. Here $f(R)$ theories of gravity are reviewed in an attempt to comprehensively present their most important aspects and cover the largest possible portion of the relevant literature. All known formalisms are presented---metric, Palatini, and metric affine---and the following topics are discussed: motivation; actions, field equations, and theoretical aspects; equivalence with other theories; cosmological aspects and constraints; viability criteria; and astrophysical applications.

f ( R ) theories of gravity

Modified Gravity and Cosmology

Unified cosmic history in modified gravity: from F(R) theory to Lorentz non-invariant models

Generalized nonextensive thermodynamics applied to the cosmic background radiation in a Robertson-Walker universe.

Recently D. Vollick [Phys. Rev. D 68, 063510 (2003)] has shown that the inclusion of the $1/R$ curvature terms in the gravitational action and the use of the Palatini formalism offer an alternative explanation for cosmological acceleration. In this work we show not only that this model of Vollick does not have a good Newtonian limit, but also that any $f(R)$ theory with a pole of order n in $R=0$ and ${(d}^{2}{f/d}^{2}{R)(R}_{0})\ensuremath{\ne}0,$ where ${R}_{0}$ is the scalar curvature of background, does not have a good Newtonian limit.

Newtonian limit of the singular f(R) gravity in the Palatini formalism

Lithium titanate as anode material for lithium ion batteries: Synthesis, post-treatment and its electrochemical response

Maximum mass of a spherically symmetric isotropic star

The first order formalism is applied to study the field equations of a general Lagrangian density for gravity of the form
 
$$\mathcal{L}_G = \sqrt { - g} f(R)$$

 . These field equations correspond to theories which are a subclass of conformally metric theories in which the derivative of the metric is proportional to the metric by a Weyl vector field. The resulting geometrical structure is unique, except whenf(R)=aR
2, in the sense that the Weyl field is identifiable in terms of the trace of the energy-momentum tensor and its derivatives. In the casef(R)=aR
2 the metric is only defined up to a conformai factor. We discuss the matter conservation equations which are implied by the invariance of the theories under diffeomorphisms. We apply the results to the case of dust and obtain that in general the dust particles will not follow geodesic Unes. We consider the linearized field equations and apply them to obtain the weak field slow motion limit. It is found that the gravitational potential acquires a new term which depends linearly on the mass density. The importance of these new equations is briefly discussed.

Daniel E. Barraco

Papers

Generalized nonextensive thermodynamics applied to the cosmic background radiation in a Robertson-Walker universe.

Newtonian limit of the singular f(R) gravity in the Palatini formalism

Lithium titanate as anode material for lithium ion batteries: Synthesis, post-treatment and its electrochemical response

Maximum mass of a spherically symmetric isotropic star

First order formalism of f(R) gravity