Fast (Parallel) Algorithms for Spherical Transforms and Many-Body Interactions with Applications in Electrostratics, Image Processing and Chemistry

2001 ◽  
Author(s):  
S. L. Johnsson ◽  
Dragan Mirkovic
1995 ◽  
Vol 4 (3) ◽  
pp. 185-192 ◽  
Author(s):  
Eli Glikman ◽  
Ludmila Ioffe ◽  
Itzhak Kelson ◽  
Shlomit S. Pinter

We present new parallel algorithms for solving the problem of many body interactions in molecular dynamics (MD). Such algorithms are essential in the simulation of irradiation effects in crystals, where the high energy of the impinging particles dictates computing with large numbers of atoms and for many time cycles. We realized the algorithms using two parallelization methods and compared their performance. Experimental results obtained on a Meiko machine demonstrate that the new algorithms exploit parallelism effectively and can be used to simulate large crystals.


2020 ◽  
Author(s):  
Marc Riera ◽  
Alan Hirales ◽  
Raja Ghosh ◽  
Francesco Paesani

<div> <div> <div> <p>Many-body potential energy functions (PEFs) based on the TTM-nrg and MB-nrg theoretical/computational frameworks are developed from coupled cluster reference data for neat methane and mixed methane/water systems. It is shown that that the MB-nrg PEFs achieve subchemical accuracy in the representation of individual many-body effects in small clusters and enables predictive simulations from the gas to the liquid phase. Analysis of structural properties calculated from molecular dynamics simulations of liquid methane and methane/water mixtures using both TTM-nrg and MB-nrg PEFs indicates that, while accounting for polarization effects is important for a correct description of many-body interactions in the liquid phase, an accurate representation of short-range interactions, as provided by the MB-nrg PEFs, is necessary for a quantitative description of the local solvation structure in liquid mixtures. </p> </div> </div> </div>


1991 ◽  
Vol 44 (8) ◽  
pp. 4006-4009 ◽  
Author(s):  
B. B. Goldberg ◽  
D. Heiman ◽  
M. Dahl ◽  
A. Pinczuk ◽  
L. Pfeiffer ◽  
...  

2021 ◽  
Vol 118 (11) ◽  
pp. 113101
Author(s):  
Xiaoli Zhu ◽  
Siting Ding ◽  
Lihui Li ◽  
Ying Jiang ◽  
Biyuan Zheng ◽  
...  

2005 ◽  
Vol 72 (21) ◽  
Author(s):  
Mitsuharu Higashiguchi ◽  
Kenya Shimada ◽  
Keisuke Nishiura ◽  
Xiaoyu Cui ◽  
Hirofumi Namatame ◽  
...  

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Fuyang Zhou ◽  
Yizhi Qu ◽  
Junwen Gao ◽  
Yulong Ma ◽  
Yong Wu ◽  
...  

AbstractAn ion embedded in warm/hot dense plasmas will greatly alter its microscopic structure and dynamics, as well as the macroscopic radiation transport properties of the plasmas, due to complicated many-body interactions with surrounding particles. Accurate theoretically modeling of such kind of quantum many-body interactions is essential but very challenging. In this work, we propose an atomic-state-dependent screening model for treating the plasmas with a wide range of temperatures and densities, in which the contributions of three-body recombination processes are included. We show that the electron distributions around an ion are strongly correlated with the ionic state studied due to the contributions of three-body recombination processes. The feasibility and validation of the proposed model are demonstrated by reproducing the experimental result of the line-shift of hot-dense plasmas as well as the classical molecular dynamic simulations of moderately coupled ultra-cold neutral plasmas. Our work opens a promising way to treat the screening effect of hot and warm dense plasma, which is a bottleneck of those extensive studies in high-energy-density physics, such as atomic processes in plasma, plasma spectra and radiation transport properties, among others.


1992 ◽  
Vol 278 ◽  
Author(s):  
J. A. Rifkin ◽  
C. S. Becquart ◽  
D. Kim ◽  
P. C. Clapp

AbstractWe have carried out a series of atomistic simulations on arrays of about 10,000 atoms containing an atomically sharp crack and subjected to increasing stress levels. The ordered stoichiometric alloys B2 NiAl, B2 RuAl and A15 Nb3AI have been studied at different temperatures and stress levels, as well as the elements Al, Ni, Nb and Ru. The many body interactions used in the simulations were derived semi-empirically, using techniques related to the Embedded Atom Method. Trends in dislocation generation rates and crack propagation modes will be discussed and compared to experimental indications where possible, and some of the simulations will be demonstrated in the form of computer movies.


2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Qiyang Lu ◽  
Henrique Martins ◽  
Juhan Matthias Kahk ◽  
Gaurab Rimal ◽  
Seongshik Oh ◽  
...  

AbstractWhen a three-dimensional material is constructed by stacking different two-dimensional layers into an ordered structure, new and unique physical properties can emerge. An example is the delafossite PdCoO2, which consists of alternating layers of metallic Pd and Mott-insulating CoO2 sheets. To understand the nature of the electronic coupling between the layers that gives rise to the unique properties of PdCoO2, we revealed its layer-resolved electronic structure combining standing-wave X-ray photoemission spectroscopy and ab initio many-body calculations. Experimentally, we have decomposed the measured VB spectrum into contributions from Pd and CoO2 layers. Computationally, we find that many-body interactions in Pd and CoO2 layers are highly different. Holes in the CoO2 layer interact strongly with charge-transfer excitons in the same layer, whereas holes in the Pd layer couple to plasmons in the Pd layer. Interestingly, we find that holes in states hybridized across both layers couple to both types of excitations (charge-transfer excitons or plasmons), with the intensity of photoemission satellites being proportional to the projection of the state onto a given layer. This establishes satellites as a sensitive probe for inter-layer hybridization. These findings pave the way towards a better understanding of complex many-electron interactions in layered quantum materials.


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