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

抗原变异可使得多种致病微生物易于逃避宿主免疫应答。表达在感染红细胞表面的恶性疟原虫红细胞表面蛋白1（PfPMP1）与感染红细胞、内皮细胞、树突状细胞以及胎盘的单个或多个受体作用，在黏附及免疫逃避中起关键的作用。每个单倍体基因组var基因家族编码约60种成员，通过启动转录不同的var基因变异体为抗原变异提供了分子基础。

疟原虫var基因转换速率变化导致抗原变异[英]／Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A

VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

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

We report calculations of the electronic structure and optical properties of doped $n$-type perovskite BaSnO3 and layered perovskites. While doped BaSnO$_3$ retains its transparency for energies below the valence to conduction band onset, the doped layered compounds exhibit below band edge optical conductivity due to transitions from the lowest conduction band. This gives absorption in the visible for Ba2SnO4. Thus it is important to minimize this phase in transparent conducting oxide (TCO) films. Ba3Sn2O7 and Ba4Sn3O10 have strong transitions only in the red and infrared, respectively. Thus there may be opportunities for using these as wavelength filtering TCO.

Tuning Optical Properties of Transparent Conducting Barium Stannate by Dimensional Reduction

We report first principles studies of the binary Zn–Sb phases in relation to thermoelectric properties and chemical stability. We identify the unknown structure of the Zn3Sb2 phase using particle swarm optimization, finding a tetragonal structure different from the hexagonal Mg3Sb2 and the hexagonal or cubic Ca3Sb2 phases. All the phases are found to be semiconducting with bandgaps in the range of 0.06–0.77 eV. This semiconducting behavior is understood in Zintl terms as a balance between the Zn : Sb and Sb3− : ½(Sb2)4− ratios in the stable crystal structures. With the exception of Zn3Sb2, which has a small gap, all the compounds have electronic properties favorable for thermoelectric performance.

/pdf/stability-electronic-structures-and-thermoelectric-3xaay2my1b.pdf

Stability, electronic structures and thermoelectric properties of binary Zn–Sb materials

One-dimensional semiconductor nanowires hold the promise for various optoelectronic applications since they combine the advantages of quantized in-plane energy levels (as in zero-dimensional quantum dots) with a continuous energy spectrum along the growth direction (as in three-dimensional bulk materials). This dual characteristic is reflected in the density of states (DOS), which is thus the key quantity describing the electronic structures of nanowires, central to the analysis of electronic transport and spectroscopy. By comparing the DOS derived from the widely used “standard model”, the effective mass approximation (EMA) in single parabolic band mode, with that from direct atomistic pseudopotential theory calculations for GaAs and InAs nanowires, we uncover significant qualitative and quantitative shortcomings of the standard description. In the EMA description the nanowire DOS is rendered as a series of sharply rising peaks having slowly decaying tails, with characteristic peak height and spacing, al...

Reinterpretation of the Expected Electronic Density of States of Semiconductor Nanowires

Elastic and Thermoelectric Properties of Vacancy Ordered Double Perovskites A2BX6: A DFT Study

We report density functional calculations of electronic structure and magnetic properties of ternary iron chalcogenide TlFe{sub 2}Se{sub 2}, which occurs in the ThCr{sub 2}Si{sub 2} structure and discuss the results in relation to the iron-based superconductors The ground state is antiferromagnetic with checkerboard order and Fe moment {approx}190{micro}{sub B} There is strong magnetoelastic coupling similar to the Fe-based superconductors, reflected in a sensitivity of the Se position to magnetism Tl is monovalent in this compound, providing heavy electron doping of 05 additional carriers per Fe relative to the parent compounds of the Fe-based superconductors Other than the change in electron count, the electronic structure is rather similar to those materials In particular, the Fermi surface is closely related to those of the Fe-based superconductors, except that the electron cylinders are larger, and the hole sections are suppressed This removes the tendency toward a spin-density wave

Density functional study of the overdoped iron chalcogenide TlFe 2 Se 2 with ThCr 2 Si 2 structure

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