https://www.sandia.gov/~sjplimp/papers/jcompphys95.pdf

Fast parallel algorithms for short-range molecular dynamics

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.

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

Graphene’s success has shown that it is possible to create stable, single and few-atom-thick layers of van der Waals materials, and also that these materials can exhibit fascinating and technologically useful properties. Here we review the state-of-the-art of 2D materials beyond graphene. Initially, we will outline the different chemical classes of 2D materials and discuss the various strategies to prepare single-layer, few-layer, and multilayer assembly materials in solution, on substrates, and on the wafer scale. Additionally, we present an experimental guide for identifying and characterizing single-layer-thick materials, as well as outlining emerging techniques that yield both local and global information. We describe the differences that occur in the electronic structure between the bulk and the single layer and discuss various methods of tuning their electronic properties by manipulating the surface. Finally, we highlight the properties and advantages of single-, few-, and many-layer 2D materials in...

/pdf/progress-challenges-and-opportunities-in-two-dimensional-1sweg4hljr.pdf

Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene

Molecules of benzene-1,4-dithiol were self-assembled onto the two facing gold electrodes of a mechanically controllable break junction to form a statically stable gold-sulfur-aryl-sulfur-gold system, allowing for direct observation of charge transport through the molecules. Current-voltage measurements at room temperature demonstrated a highly reproducible apparent gap at about 0.7 volt, and the conductance-voltage curve showed two steps in both bias directions. This study provides a quantative measure of the conductance of a junction containing a single molecule, which is a fundamental step in the emerging area of molecular-scale electronics.

https://www.eng.yale.edu/reedlab/publications/83%20BDT%20Science97.pdf

Conductance of a Molecular Junction

A method for confining electrons to artificial structures at the nanometer lengthscale is presented. Surface state electrons on a copper(111) surface were confined to closed structures (corrals) defined by barriers built from iron adatoms. The barriers were assembled by individually positioning iron adatoms with the tip of a 4-kelvin scanning tunneling microscope (STM). A circular corral of radius 71.3 A was constructed in this way out of 48 iron adatoms. Tunneling spectroscopy performed inside of the corral revealed a series of discrete resonances, providing evidence for size quantization. STM images show that the corral's interior local density of states is dominated by the eigenstate density expected for an electron trapped in a round two-dimensional box.

https://science.sciencemag.org/content/sci/262/5131/218.full.pdf

Confinement of electrons to quantum corrals on a metal surface.

ELECTRONS occupying surface states on the close-packed surfaces of noble metals form a two-dimensional nearly free electron gas1–3. These states can be probed using the scanning tunnelling microscope (STM), providing a unique opportunity to study the local properties of electrons in low-dimensional systems4. Here we report the direct observation of standing-wave patterns in the local density of states of the Cu(lll) surface using the STM at low temperature. These spatial oscillations are quantum-mechanical interference patterns caused by scattering of the two-dimensional electron gas off step edges and point defects. Analysis of the spatial oscillations gives an independent measure of the surface state dispersion, as well as insight into the interaction between surface-state electrons and scattering sites on the surface.

Imaging standing waves in a two-dimensional electron gas

Image projection relies on classical wave mechanics and the use of natural or engineered structures such as lenses or resonant cavities. Well-known examples include the bending of light to create mirages in the atmosphere, and the focusing of sound by whispering galleries. However, the observation of analogous phenomena in condensed matter systems is a more recent development, facilitated by advances in nanofabrication. Here we report the projection of the electronic structure surrounding a magnetic Co atom to a remote location on the surface of a Cu crystal; electron partial waves scattered from the real Co atom are coherently refocused to form a spectral image or 'quantum mirage'. The focusing device is an elliptical quantum corral, assembled on the Cu surface. The corral acts as a quantum mechanical resonator, while the two-dimensional Cu surface-state electrons form the projection medium. When placed on the surface, Co atoms display a distinctive spectroscopic signature, known as the many-particle Kondo resonance, which arises from their magnetic moment. By positioning a Co atom at one focus of the ellipse, we detect a strong Kondo signature not only at the atom, but also at the empty focus. This behaviour contrasts with the usual spatially-decreasing response of an electron gas to a localized perturbation.

Quantum mirages formed by coherent projection of electronic structure

THE scanning tunnelling microscope1 (STM) has been employed in recent years in attempts to develop atomic-scale electronic devices, both by examining device-like characteristics in preexisting structures2,3 and by creating new structures by the precise manipulation of atoms and molecules with the STM tip4–6. Here we report the operation of a bistable switch that derives its function from the motion of a single atom. A xenon atom is moved reversibly between stable positions on each of two stationary conducting 'leads', corresponding to the STM tip and a nickel surface. The state of the switch is set (that is, the xenon atom is moved to the desired location) by the application of a voltage pulse of the appropriate sign across the leads. The state of the switch is identified by measuring the conductance across the leads. This switch is a prototype of a new class of potentially very small electronic devices which we will call atom switches.

An atomic switch realized with the scanning tunnelling microscope

We used a scanning tunneling microscope to probe the interactions between spins in individual atomic-scale magnetic structures. Linear chains of 1 to 10 manganese atoms were assembled one atom at a time on a thin insulating layer, and the spin excitation spectra of these structures were measured with inelastic electron tunneling spectroscopy. We observed excitations of the coupled atomic spins that can change both the total spin and its orientation. Comparison with a model spin-interaction Hamiltonian yielded the collective spin configuration and the strength of the coupling between the atomic spins.

http://science.sciencemag.org/content/sci/312/5776/1021.full.pdf

Christopher P. Lutz

Papers

Confinement of electrons to quantum corrals on a metal surface.

Imaging standing waves in a two-dimensional electron gas

Quantum mirages formed by coherent projection of electronic structure

An atomic switch realized with the scanning tunnelling microscope

Spin coupling in engineered atomic structures.