Large Scale Simulations Using Tight Binding Molecular Dynamics

1996 ◽  
pp. 495-510 ◽  
Author(s):  
L. Colombo
Keyword(s):  
Molecular Dynamics ◽  
Large Scale ◽  
Tight Binding ◽  
Large Scale Simulations

Preparation, Structure, And Electronic Properties Of Amorphous Gaas By Tight-Binding Molecular Dynamics

1993 ◽  
Vol 321 ◽  
Author(s):  
C. Molteni ◽  
L. Colombo ◽  
L. Miglio
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Large Scale ◽  
Tight Binding ◽  
Computer Experiment ◽  
Dynamics Simulation ◽  
First Principles Calculations ◽  
Amorphous Network ◽  
Large Scale Simulations

ABSTRACTWe investigate the short-range structural properties of a-GaAs as obtained in a computer experiment based on a tight-binding molecular dynamics simulation. The amorphous configuration is obtained by quenching a liquid sample well equilibrated at T=1600 K. A detailed characterization of the topology and defect distribution of the amorphous network is presented and discussed. The electronic structure of our sample is calculated as well. Finally, we discuss the reliability and transferability of the present computational scheme for large-scale simulations of compound semiconductor materials by comparing our results to first-principles calculations.

Polyaniline and CN-functionalized polyaniline as organic cathodes for lithium and sodium ion batteries: a combined molecular dynamics and density functional tight binding study in solid state

2018 ◽  
Vol 20 (1) ◽  
pp. 232-237 ◽  
Author(s):  
Yingqian Chen ◽  
Johann Lüder ◽  
Man-Fai Ng ◽  
Michael Sullivan ◽  
Sergei Manzhos
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Ab Initio ◽  
Cathode Materials ◽  
Density Functional ◽  
Large Scale ◽  
Tight Binding ◽  
Sodium Ion ◽  
Discharge Process ◽  
Sodium Ion Batteries

We present the first large-scale ab initio simulation of the discharge process of polymeric cathode materials for electrochemical batteries in solid state.

LARGE-SCALE MOLECULAR-DYNAMICS SIMULATION OF 19 BILLION PARTICLES

2004 ◽  
Vol 15 (01) ◽  
pp. 193-201 ◽  
Author(s):  
KAI KADAU ◽  
TIMOTHY C. GERMANN ◽  
PETER S. LOMDAHL
Keyword(s):  
Molecular Dynamics ◽  
Large Scale ◽  
Dynamics Simulation ◽  
Atomistic Simulations ◽  
Huge Number ◽  
Physical Problems ◽  
Efficient Data ◽  
Dynamics Simulations ◽  
Large Scale Simulations ◽  
Efficient Data Analysis

We have performed parallel large-scale molecular-dynamics simulations on the QSC-machine at Los Alamos. The good scalability of the SPaSM code is demonstrated together with its capability of efficient data analysis for enormous system sizes up to 19 000 416 964 particles. Furthermore, we introduce a newly-developed graphics package that renders in a very efficient parallel way a huge number of spheres necessary for the visualization of atomistic simulations. These abilities pave the way for future atomistic large-scale simulations of physical problems with system sizes on the μ-scale.

Quantum Simulation of Amorphous Silicon: Preparation, Structure and Properties

1992 ◽  
Vol 291 ◽  
Author(s):  
L. Colombo ◽  
G. Servalli
Keyword(s):  
Amorphous Silicon ◽  
Size Effects ◽  
Large Scale ◽  
Tight Binding ◽  
Structure And Properties ◽  
Cooling Process ◽  
Present Scheme ◽  
Direct Quenching ◽  
Structural And Electronic Properties ◽  
Large Scale Simulations

ABSTRACTWithin a tight-binding molecular dynamics scheme we investigate pure amorphous silicon (a-Si) obtained by direct quenching from the melt. Using different rates for the cooling process, we demonstrate that both structural and electronic properties of a-Si depend on the sample preparation. Possible size-effects are also investigated using 64- and 216-atom supercells. Finally, we discuss the reliability and transferability of the present scheme for large scale simulations of covalent materials.

scholarly journals A Linked-Cell Domain Decomposition Method for Molecular Dynamics Simulation on a Scalable Multiprocessor

1992 ◽  
Vol 1 (2) ◽  
pp. 153-161 ◽  
Author(s):  
L.H. Yang ◽  
E.D. Brooks III ◽  
J. Belak
Keyword(s):  
Molecular Dynamics ◽  
Large Scale ◽  
Domain Decomposition Method ◽  
Dynamics Simulation ◽  
Parallel Computer ◽  
Interprocessor Communication ◽  
Programming Paradigm ◽  
C Preprocessor ◽  
Large Scale Simulations ◽  
Cell Data

A molecular dynamics algorithm for performing large-scale simulations using the Parallel C Preprocessor (PCP) programming paradigm on the BBN TC2000, a massively parallel computer, is discussed. The algorithm uses a linked-cell data structure to obtain the near neighbors of each atom as time evoles. Each processor is assigned to a geometric domain containing many subcells and the storage for that domain is private to the processor. Within this scheme, the interdomain (i.e., interprocessor) communication is minimized.

Formation and Binding Energies of Vacancy Clusters in Silicon

1997 ◽  
Vol 469 ◽  
Author(s):  
L. Colombo ◽  
A. Bongiorno ◽  
T. Diaz De La Rubia
Keyword(s):  
Molecular Dynamics ◽  
Large Scale ◽  
Tight Binding ◽  
Model Potential ◽  
Binding Energies ◽  
Quantum Mechanical ◽  
Interatomic Potentials ◽  
Mechanical Approach ◽  
Dynamics Simulations ◽  
Quantum Mechanical Approach

ABSTRACTWe critically readdress the problem of vacancy clustering in silicon by perform large-scale tight-binding molecular dynamics simulations. We also compare the results of this quantum-mechanical approach to the widely used model-potential molecular dynamics scheme based on the Tersoff and Stillinger-Weber interatomic potentials.

Molecular Dynamics Methods and Large-Scale Simulations of Amorphous Materials

1997 ◽  
pp. 151-213 ◽  
Author(s):  
Priya Vashishta ◽  
Rajiv K. Kalia ◽  
Aiichiro Nakano ◽  
Wei Li ◽  
Ingvar Ebbsjö
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Materials ◽  
Large Scale ◽  
Molecular Dynamics Methods ◽  
Large Scale Simulations

Large-Scale Molecular Dynamics Simulations of Interstitial Defect Diffusion in Silicon

2002 ◽  
Vol 731 ◽  
Author(s):  
David A. Richie ◽  
Jeongnim Kim ◽  
Richard Hennig ◽  
Kaden Hazzard ◽  
Steve Barr ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Large Scale ◽  
Materials Science ◽  
Tight Binding ◽  
Md Simulations ◽  
Binding Potential ◽  
Interstitial Defect ◽  
Long Time ◽  
Computational Materials ◽  
Dynamics Simulations

AbstractThe simulation of defect dynamics and evolution is a technologicaly relevant challenge for computational materials science. The diffusion of small defects in silicon unfolds as a sequence of structural transitions. The relative infrequency of transition events requires simulation over extremely long time scales. We simulate the diffusion of small interstitial clusters (I1, I2, I3) for a range of temperatures using large-scale molecular dynamics (MD) simulations with a realistic tight-binding potential. A total of 0.25 μ sec of simulation time is accumulated for the study. A novel real-time multiresolution analysis (RTMRA) technique extracts stable structures directly from the dynamics without structural relaxation. The discovered structures are relaxed to confirm their stability.

Sign in / Sign up

Export Citation Format

Share Document