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

N G van Kampen 1981 Amsterdam: North-Holland xiv + 419 pp price Dfl 180 This is a book which, at a lower price, could be expected to become an essential part of the library of every physical scientist concerned with problems involving fluctuations and stochastic processes, as well as those who just enjoy a beautifully written book. It provides an extensive graduate-level introduction which is clear, cautious, interesting and readable.

https://iopscience.iop.org/article/10.1088/0031-9112/34/4/040/pdf

Stochastic Processes in Physics and Chemistry

We explore in this chapter questions of existence and uniqueness for solutions to stochastic differential equations and offer a study of their properties. This endeavor is really a study of diffusion processes. Loosely speaking, the term diffusion is attributed to a Markov process which has continuous sample paths and can be characterized in terms of its infinitesimal generator.

Stochastic Differential Equations

Physical Review B

A unified treatment of coupled optical and acoustic phonons in piezoelectric cubic materials is presented whereby the lattice displacement vector and the internal ionic displacement vector are found simultaneously. It is shown that phonon couplings exist in pairs only; either between the electric potential and the lattice displacement coordinate perpendicular to the phonon wave vector or between the two other lattice displacement components. The former leads to coupled acousto-optical phonons by virtue of the piezoelectric effect. We then establish three new conjectures that entirely stem from piezoelectricity in a cubic structured material slab. First, it is shown that isolated optical phonon modes generally cannot exist in piezoelectric cubic slabs. Second, we prove that confined acousto-optical phonon modes only exist for a discrete set of in-plane wave numbers in piezoelectric cubic slabs. Third, it is shown that coupled acousto-optical phonons do not exist at the longitudinal-optical (LO) phonon frequency where the dielectric constant vanishes.

/pdf/unified-treatment-of-coupled-optical-and-acoustic-phonons-in-3r1dmj9sue.pdf

Unified treatment of coupled optical and acoustic phonons in piezoelectric cubic materials

Hyperbolic metamaterials (HMMs) are the cornerstone of the hyperlens, which brings the superresolution effect from the near-field to the far-field zone. For effective application of the hyperlens it should operate in so-called canalization regime, when the phase advancement of the propagating fields is maximally supressed, and thus field broadening is minimized. For conventional hyperlenses it is relatively straightforward to achieve canalization by tuning the anisotropic permittivity tensor. However, for a dark-field hyperlens designed to image weak scatterers by filtering out background radiation (dark-field regime) this approach is not viable, because design requirements for such filtering and elimination of phase advancement i.e. canalization, are mutually exclusive. Here we propose the use of magnetic ($\mu$-positive and negative) HMMs to achieve phase cancellation at the output equivalent to the performance of a HMM in the canalized regime. The proposed structure offers additional flexibility over simple HMMs in tuning light propagation. We show that in this ``pseudocanalizing'' configuration quality of an image is comparable to a conventional hyperlens, while the desired filtering of the incident illumination associated with the dark-field hyperlens is preserved.

/pdf/pseudocanalization-regime-for-magnetic-dark-field-4spvpkg650.pdf

Pseudocanalization regime for magnetic dark-field hyperlenses

Dynamic Electro-Mechanical Modelling of Dielectric EAP

Most Non-destructive experimental approaches for the determination of indium concentration profiles give information about average indium concentration profiles only. Due to this, there is a need to extrapolate the indium concentration profiles in a way that takes into account the geometry of the quantum dots. We here present two extrapolation approaches. In the first approach we assume that the indium concentration profile is constant in the direction perpendicular to the measurement plane, while in the second approach we take into account the symmetry of the structure. Both approaches are compared to a profile with a constant indium concentration inside the dot.

https://internal.iopscience.iop.org/article/10.1088/1742-6596/367/1/012007/pdf

Strain in inhomogeneous InAs/GaAs quantum dot structures

Phosphorene is a two-dimensional nanomaterial with a direct band-gap at the Brillouin zone center. In this paper, we present a recently derived effective-mass theory of the band structure in the presence of strain and electric field, based upon group theory. Band parameters for this theory are computed using a first-principles theory based upon the generalized-gradient approximation to the density-functional theory. These parameters and Hamiltonian will be useful for modeling physical properties of phosphorene.

/pdf/band-parameters-of-phosphorene-pbsydth3td.pdf

Morten Willatzen

Papers

Unified treatment of coupled optical and acoustic phonons in piezoelectric cubic materials

Pseudocanalization regime for magnetic dark-field hyperlenses

Dynamic Electro-Mechanical Modelling of Dielectric EAP

Strain in inhomogeneous InAs/GaAs quantum dot structures

Band parameters of phosphorene