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

This article reviews the physics of high-temperature superconductors from the point of view of the doping of a Mott insulator. The basic electronic structure of cuprates is reviewed, emphasizing the physics of strong correlation and establishing the model of a doped Mott insulator as a starting point. A variety of experiments are discussed, focusing on the region of the phase diagram close to the Mott insulator (the underdoped region) where the behavior is most anomalous. The normal state in this region exhibits pseudogap phenomenon. In contrast, the quasiparticles in the superconducting state are well defined and behave according to theory. This review introduces Anderson's idea of the resonating valence bond and argues that it gives a qualitative account of the data. The importance of phase fluctuations is discussed, leading to a theory of the transition temperature, which is driven by phase fluctuations and the thermal excitation of quasiparticles. However, an argument is made that phase fluctuations can only explain pseudogap phenomenology over a limited temperature range, and some additional physics is needed to explain the onset of singlet formation at very high temperatures. A description of the numerical method of the projected wave function is presented, which turns out to be a very useful technique for implementing the strong correlation constraint and leads to a number of predictions which are in agreement with experiments. The remainder of the paper deals with an analytic treatment of the $t\text{\ensuremath{-}}J$ model, with the goal of putting the resonating valence bond idea on a more formal footing. The slave boson is introduced to enforce the constraint againt double occupation and it is shown that the implementation of this local constraint leads naturally to gauge theories. This review follows the historical order by first examining the U(1) formulation of the gauge theory. Some inadequacies of this formulation for underdoping are discussed, leading to the SU(2) formulation. Here follows a rather thorough discussion of the role of gauge theory in describing the spin-liquid phase of the undoped Mott insulator. The difference between the high-energy gauge group in the formulation of the problem versus the low-energy gauge group, which is an emergent phenomenon, is emphasized. Several possible routes to deconfinement based on different emergent gauge groups are discussed, which leads to the physics of fractionalization and spin-charge separation. Next the extension of the SU(2) formulation to nonzero doping is described with a focus on a part of the mean-field phase diagram called the staggered flux liquid phase. It will be shown that inclusion of the gauge fluctuation provides a reasonable description of the pseudogap phase. It is emphasized that $d$-wave superconductivity can be considered as evolving from a stable U(1) spin liquid. These ideas are applied to the high-${T}_{c}$ cuprates, and their implications for the vortex structure and the phase diagram are discussed. A possible test of the topological structure of the pseudogap phase is described.

/pdf/doping-a-mott-insulator-physics-of-high-temperature-55r49vtp31.pdf

Doping a Mott insulator: Physics of high-temperature superconductivity

The last decade witnessed significant progress in angle-resolved photoemission spectroscopy (ARPES) and its applications. Today, ARPES experiments with 2-meV energy resolution and $0.2\ifmmode^\circ\else\textdegree\fi{}$ angular resolution are a reality even for photoemission on solids. These technological advances and the improved sample quality have enabled ARPES to emerge as a leading tool in the investigation of the high-${T}_{c}$ superconductors. This paper reviews the most recent ARPES results on the cuprate superconductors and their insulating parent and sister compounds, with the purpose of providing an updated summary of the extensive literature. The low-energy excitations are discussed with emphasis on some of the most relevant issues, such as the Fermi surface and remnant Fermi surface, the superconducting gap, the pseudogap and $d$-wave-like dispersion, evidence of electronic inhomogeneity and nanoscale phase separation, the emergence of coherent quasiparticles through the superconducting transition, and many-body effects in the one-particle spectral function due to the interaction of the charge with magnetic and/or lattice degrees of freedom. Given the dynamic nature of the field, we chose to focus mainly on reviewing the experimental data, as on the experimental side a general consensus has been reached, whereas interpretations and related theoretical models can vary significantly. The first part of the paper introduces photoemission spectroscopy in the context of strongly interacting systems, along with an update on the state-of-the-art instrumentation. The second part provides an overview of the scientific issues relevant to the investigation of the low-energy electronic structure by ARPES. The rest of the paper is devoted to the experimental results from the cuprates, and the discussion is organized along conceptual lines: normal-state electronic structure, interlayer interaction, superconducting gap, coherent superconducting peak, pseudogap, electron self-energy, and collective modes. Within each topic, ARPES data from the various copper oxides are presented.

https://arxiv.org/pdf/cond-mat/0208504.pdf

Angle-resolved photoemission studies of the cuprate superconductors

We have discovered a new high-Tc oxide superconductor of the Bi-Sr-Ca-Cu-O system without any rare earth element. The oxide BiSrCaCu2Ox has Tc of about 105 K, higher than that of YBa2Cu3O7 by more than 10 K. In this oxide, the coexistence of Sr and Ca is necessary to obtain high Tc.

https://iopscience.iop.org/article/10.1143/JJAP.27.L209/pdf

A New High-TcOxide Superconductor without a Rare Earth Element

The recent discovery of superconductivity with relatively high transition temperature (Tc) in the layered iron-based quaternary oxypnictides La[O1−xFx] FeAs by Kamihara et al. [Kamihara Y, Watanabe T, Hirano M, Hosono H (2008) Iron-based layered superconductor La[O1-xFx] FeAs (x = 0.05–0.12) with Tc = 26 K. J Am Chem Soc 130:3296–3297.] was a real surprise and has generated tremendous interest. Although superconductivity exists in alloy that contains the element Fe, LaOMPn (with M = Fe, Ni; and Pn = P and As) is the first system where Fe plays the key role to the occurrence of superconductivity. LaOMPn has a layered crystal structure with an Fe-based plane. It is quite natural to search whether there exists other Fe based planar compounds that exhibit superconductivity. Here, we report the observation of superconductivity with zero-resistance transition temperature at 8 K in the PbO-type α-FeSe compound. A key observation is that the clean superconducting phase exists only in those samples prepared with intentional Se deficiency. FeSe, compared with LaOFeAs, is less toxic and much easier to handle. What is truly striking is that this compound has the same, perhaps simpler, planar crystal sublattice as the layered oxypnictides. Therefore, this result provides an opportunity to better understand the underlying mechanism of superconductivity in this class of unconventional superconductors.

/pdf/superconductivity-in-the-pbo-type-structure-a-fese-1iqsdyi568.pdf

Superconductivity in the PbO-type structure α-FeSe

A stable and reproducible superconductivity transition between 80 and 93 K has been unambiguously observed both resistively and magnetically in a new Y-Ba-Cu-O compound system at ambient pressure. An estimated upper critical field H c2(0) between 80 and 180 T was obtained.

https://link.aps.org/pdf/10.1103/PhysRevLett.58.908

Superconductivity at 93 K in a new mixed-phase Y-Ba-Cu-O compound system at ambient pressure

Superconductivity has been found in the 90-K range in ABa2Cu3O(6 + x) with A = La, Nd, Sm, Eu, Gd, Ho, Er, and Lu in addition to Y. The results suggest that the unique square-planar Cu atoms, each surrounded by four or six oxygen atoms, are crucial to the superconductivity of oxides in general. In particular, the high Tc of ABa2Cu3O(6 + x) is attributed mainly to the quasi-two-dimensional assembly of the CuO2-Ba-CuO(2 + x)Ba-CuO2 layers sandwiched between two A layers, with particular emphasis in the CuO(2 + x) layers. Higher-Tc oxides are predicted for compounds with bigger assemblies of CuO2 layers coupled by Ba layers.

Superconductivity above 90 K in the square-planar compound system ABa2Cu3O6+x with A=Y, La, Nd, Sm, Eu, Gd, Ho, Er and Lu.

The pressure effect on the superconducting state above 77 K in the new Y-Ba-Cu-O compound system has been determined In strong contrast to what is observed in the La-Ba-Cu-O and La-Sr-Cu-O systems, pressure has only a slight effect on the superconducting transition temperature

High-pressure study of the new Yb-Ba-Cu-O superconducting compound system.

https://csb.pitt.edu/archive/pcbc/publications/wang.et.al.pdf

Yongmei Wang

Papers

Superconductivity at 93 K in a new mixed-phase Y-Ba-Cu-O compound system at ambient pressure

Superconductivity above 90 K in the square-planar compound system ABa2Cu3O6+x with A=Y, La, Nd, Sm, Eu, Gd, Ho, Er and Lu.

High-pressure study of the new Yb-Ba-Cu-O superconducting compound system.

Global ribosome motions revealed with elastic network model.

Understanding the protonation behavior of linear polyethylenimine in solutions through Monte Carlo simulations