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

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

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

Single-layer metal dichalcogenides are two-dimensional semiconductors that present strong potential for electronic and sensing applications complementary to that of graphene.

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Electronics and optoelectronics of two-dimensional transition metal dichalcogenides.

The electronic properties of ultrathin crystals of molybdenum disulfide consisting of N=1,2,…,6 S-Mo-S monolayers have been investigated by optical spectroscopy Through characterization by absorption, photoluminescence, and photoconductivity spectroscopy, we trace the effect of quantum confinement on the material's electronic structure With decreasing thickness, the indirect band gap, which lies below the direct gap in the bulk material, shifts upwards in energy by more than 06 eV This leads to a crossover to a direct-gap material in the limit of the single monolayer Unlike the bulk material, the MoS₂ monolayer emits light strongly The freestanding monolayer exhibits an increase in luminescence quantum efficiency by more than a factor of 10⁴ compared with the bulk material

Atomically thin MoS2: a new direct-gap semiconductor

Electrons in two-dimensional semiconductor moiré materials are more delocalized around the lattice sites than those in conventional solids1,2. The non-local contributions to the magnetic interactions can therefore be as important as the Anderson superexchange3, which makes the materials a unique platform to study the effects of competing magnetic interactions3,4. Here we report evidence of strongly frustrated magnetic interactions in a Wigner-Mott insulator at a two-thirds (2/3) filling of the moiré lattice in angle-aligned WSe2/WS2 bilayers. Magneto-optical measurements show that the net exchange interaction is antiferromagnetic for filling factors below 1 with a strong suppression at a 2/3 filling. The suppression is lifted on screening of the long-range Coulomb interactions and melting of the Wigner-Mott insulators by a nearby metallic gate. The results can be qualitatively captured by a honeycomb-lattice spin model with an antiferromagnetic nearest-neighbour coupling and a ferromagnetic second-neighbour coupling. Our study establishes semiconductor moiré materials as a model system for lattice-spin physics and frustrated magnetism5. 

Evidence of frustrated magnetic interactions in a Wigner–Mott insulator

Electrothermal tuning mechanisms for nanoelectromechanical resonators are demonstrated. Voltages induced by oscillation of Al/SiC nanoresonators around 10 MHz in a moderate magnetic field are measured using a room-temperature tabletop setup in moderate vacuum. The dynamic range as well as the resonance frequency of the resonator can be reversibly controlled by electrothermal tuning using DC voltage. This paper presents experimental results that demonstrates the effect of the resonance frequency, Q factor and dynamic range during the electrothermal tuning process. As the input DC power increases, Q factor decreases due to the decrease in the resonance frequency, and SNR decreases due to the reduced amplitude and increased noise. This can be explained by thermal relaxation of the resonator structure during the tuning process, and Johnson noise and eddy current effects associated with the magnetomotive transduction.

Electrothermal noise analysis in frequency tuning of nanoresonators

Erratum: Nonlinear elastic behavior of two-dimensional molybdenum disulfide [Phys. Rev. B 87 , 035423 (2013)]

http://absimage.aps.org/image/MAR13/MWS_MAR13-2012-005327.pdf

Grains and grian boundaries in highly-crystalline monolayer molybdenum disulfide

Crystalline two-dimensional (2D) superconductors with low carrier density are an exciting new class of materials in which superconductivity coexists with strong interactions, the effects of complex topology are not obscured by disorder, and electronic properties can be strongly tuned by electrostatic gating. Very recently, two such materials, 'magic-angle' twisted bilayer graphene and monolayer $T_d$-WTe$_2$, have been reported to show superconductivity at temperatures near 1 K. Here we report superconductivity in semimetallic monolayer $T_d$-MoTe$_2$. The critical temperature $T_\textrm{c}$ reaches 8 K, a sixty-fold enhancement as compared to the bulk. This anomalous increase in $T_\textrm{c}$ is only observed in monolayers, and may be indicative of electronically mediated pairing. Reflecting the low carrier density, the critical temperature, magnetic field, and current density are all tunable by an applied gate voltage, revealing a superconducting dome that extends across both hole and electron pockets. The temperature dependence of the in-plane upper critical field is distinct from that of $2H$ transition metal dichalcogenides (TMDs), consistent with a tilted spin texture as predicted by \textit{ab initio} theory.

James Hone

Papers

Evidence of frustrated magnetic interactions in a Wigner–Mott insulator

Electrothermal noise analysis in frequency tuning of nanoresonators

Erratum: Nonlinear elastic behavior of two-dimensional molybdenum disulfide [Phys. Rev. B 87 , 035423 (2013)]

Grains and grian boundaries in highly-crystalline monolayer molybdenum disulfide

Enhanced Superconductivity in Monolayer $T_d$-MoTe$_2$ with Tilted Ising Spin Texture.