There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

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

Bose-Einstein condensation (BEC) has been observed in a dilute gas of sodium atoms. A Bose-Einstein condensate consists of a macroscopic population of the ground state of the system, and is a coherent state of matter. In an ideal gas, this phase transition is purely quantum-statistical. The study of BEC in weakly interacting systems which can be controlled and observed with precision holds the promise of revealing new macroscopic quantum phenomena that can be understood from first principles.

Bose-Einstein condensation in a gas of sodium atoms

Electronic excitations lie at the origin of most of the commonly measured spectra. However, the first-principles computation of excited states requires a larger effort than ground-state calculations, which can be very efficiently carried out within density-functional theory. On the other hand, two theoretical and computational tools have come to prominence for the description of electronic excitations. One of them, many-body perturbation theory, is based on a set of Green’s-function equations, starting with a one-electron propagator and considering the electron-hole Green’s function for the response. Key ingredients are the electron’s self-energy S and the electron-hole interaction. A good approximation for S is obtained with Hedin’s GW approach, using density-functional theory as a zero-order solution. First-principles GW calculations for real systems have been successfully carried out since the 1980s. Similarly, the electron-hole interaction is well described by the Bethe-Salpeter equation, via a functional derivative of S. An alternative approach to calculating electronic excitations is the time-dependent density-functional theory (TDDFT), which offers the important practical advantage of a dependence on density rather than on multivariable Green’s functions. This approach leads to a screening equation similar to the Bethe-Salpeter one, but with a two-point, rather than a four-point, interaction kernel. At present, the simple adiabatic local-density approximation has given promising results for finite systems, but has significant deficiencies in the description of absorption spectra in solids, leading to wrong excitation energies, the absence of bound excitonic states, and appreciable distortions of the spectral line shapes. The search for improved TDDFT potentials and kernels is hence a subject of increasing interest. It can be addressed within the framework of many-body perturbation theory: in fact, both the Green’s functions and the TDDFT approaches profit from mutual insight. This review compares the theoretical and practical aspects of the two approaches and their specific numerical implementations, and presents an overview of accomplishments and work in progress.

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Electronic excitations: density-functional versus many-body Green's-function approaches

IN two previous notes1, Prof. Max Born and I have shown that one can obtain a theory of superconductivity by taking account of the fact that the interaction of the electrons with the ionic lattice is appreciable only near the boundaries of Brillouin zones, and particularly strong near the corners of these. This leads to the criterion that the metal should be superconductive if a set of corners of a Brillouin zone is lying very near the Fermi surface, considered as a sphere, which limits the region in the momentum space completely filled with electrons.

On the theory of superconductivity

Introduction.- Reduced Density Operators.- Correlations due to the Spin Statistics.- Mean-Field Approximation.- Correlations and their Dynamics.- Non-Markovian Effects.- Kinetic Equations with Selfenergy.- Properties of the Kinetic Equation.- T-Matrix Approximation.- Random Phase Approximation.- Screened Ladder Approximation.- Charged Carriers in EM Fields.- Non-Equilibrium Green's Functions.- Kinetics vs. Molecular Dynamics.- Conclusion.

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Quantum Kinetic Theory

Strong correlations—cooperative behavior due to many-particle interactions—are omnipresent in nature. They occur in electrolytic solutions, dense plasmas, ultracold ions and atomic gases in traps, complex (dusty) plasmas, electrons and excitons in quantum dots and the quark–gluon plasma. Correlation effects include the emergence of long-range order, of liquid-like or crystalline structures and collective dynamic properties (collective modes). The observation and experimental analysis of strong correlations are often difficult, requiring, in many cases, extreme conditions such as very low temperatures or high densities. An exception is complex plasmas where strong coupling can be easily achieved, even at room temperature. These systems feature the strongest correlations reported so far and experiments allow for an unprecedented precision and full single-particle resolution of the stationary and time-dependent many-particle behavior. The governing role of the interactions in strongly correlated systems gives rise to many universal properties observed in all of them. This makes the analysis of one particular system interesting for many others. This motivates the goal of this paper which is to give an overview on recent experimental and theoretical results in complex plasmas including liquid-like behavior, crystal formation, structural and dynamic properties. It is expected that many of these effects will be of interest also to researchers in other fields where strong correlations play a prominent role. (Some figures in this article are in colour only in the electronic version) This article was invited by Gordon Baym.

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Complex plasmas: a laboratory for strong correlations

A kinetic theory for quantum many-particle systems in time-dependent electromagnetic fields is developed based on a gauge-invariant formulation. The resulting kinetic equation generalizes previous results to quantum systems and includes many-body effects. It is, in particular, applicable to the interaction of strong laser fields with dense correlated plasmas.

Quantum kinetic theory of plasmas in strong laser fields

Wigner crystallization of electrons in 2D quantum dots is reported. It proceeds in two stages: (i) via radial ordering of electrons on shells and (ii) freezing of the intershell rotation. The phase boundary of the crystal is computed in the whole temperature-density plane, and the influences of quantum effects and the particle number are analyzed.

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Michael Bonitz

Papers

Quantum Kinetic Theory

Complex plasmas: a laboratory for strong correlations

Quantum kinetic theory of plasmas in strong laser fields

Wigner crystallization in mesoscopic 2d electron systems.

The uniform electron gas at warm dense matter conditions