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

We demonstrate a platform for ultra-strong optical modulation in hybrid silicon nitride (SiN)/2D waveguides, by leveraging the gate dependent absorption modulation in graphene and the strong electro-refractive effects in monolayer TMDs.

Platform for Ultra-Strong Modulation in Hybrid Silicon Nitride/2D Material Photonic Structures

http://absimage.aps.org/image/MAR15/MWS_MAR15-2014-007335.pdf

Graphene-Boron Nitride Heterostructure Based Electro-Optical Modulator

The monolayer transition metal dichalcogenides are an emergent semiconductor platform exhibiting rich excitonic physics with coupled spin-valley degree of freedom and optical addressability. Here, we report a new series of low energy excitonic emission lines in the photoluminescence spectrum of ultraclean monolayer WSe2. These excitonic satellites are composed of three major peaks with energy separations matching known phonons, and appear only with electron doping. They possess homogenous spatial and spectral distribution, strong power saturation, and anomalously long population (> 6 ${\mu}$s) and polarization lifetimes (> 100 ns). Resonant excitation of the free inter- and intra-valley bright trions leads to opposite optical orientation of the satellites, while excitation of the free dark trion resonance suppresses the satellites photoluminescence. Defect-controlled crystal synthesis and scanning tunneling microscopy measurements provide corroboration that these features are dark excitons bound to dilute donors, along with associated phonon replicas. Our work opens opportunities to engineer homogenous single emitters and explore collective quantum optical phenomena using intrinsic donor-bound excitons in ultraclean 2D semiconductors.

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Intrinsic Donor-Bound Excitons in Ultraclean Monolayer Semiconductors

Ultra low-loss microwave materials are crucial for enhancing quantum coherence and scalability of superconducting qubits. Van der Waals (vdW) heterostructure is an attractive platform for quantum devices due to the single-crystal structure of the constituent two-dimensional (2D) layered materials and the lack of dangling bonds at their atomically sharp interfaces. However, new fabrication and characterization techniques are required to determine whether these structures can achieve low loss in the microwave regime. Here we report the fabrication of superconducting microwave resonators using NbSe$_2$ that achieve a quality factor $Q > 10^5$. This value sets an upper bound that corresponds to a resistance of $\leq 192 \mu\Omega$ when considering the additional loss introduced by integrating NbSe$_2$ into a standard transmon circuit. This work demonstrates the compatibility of 2D layered materials with high-quality microwave quantum devices.

James Hone

Papers

Platform for Ultra-Strong Modulation in Hybrid Silicon Nitride/2D Material Photonic Structures

Graphene-Boron Nitride Heterostructure Based Electro-Optical Modulator

Intrinsic Donor-Bound Excitons in Ultraclean Monolayer Semiconductors

Making high-quality quantum microwave devices with van der Waals superconductors

Magic continuum in twisted bilayer WSe 2 : critical phenomena and phase transitions