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Title: Reconstruction of effective potential from statistical analysis of dynamic trajectories

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2];  [3]; ORCiD logo [2]; ORCiD logo [4]; ORCiD logo [5];  [6];  [2]; ORCiD logo [2];  [7]
  1. Department of Mechanical, Aerospace, and Biomedical Engineering, The University of Tennessee, Knoxville, Tennessee 37996, USA
  2. The Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
  3. Department of Mathematics, Florida State University, Tallahassee, Florida 32304, USA
  4. The Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA, Bredesen Center for Interdisciplinary Research and Education, The University of Tennessee, Knoxville, Tennessee 37996, USA
  5. The Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA, Computational Sciences & Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
  6. Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 3783, USA
  7. Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 3783, USA, School of Mathematics, University of Manchester, Manchester M13 9PL, United Kingdom
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1635058
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
AIP Advances
Additional Journal Information:
Journal Name: AIP Advances Journal Volume: 10 Journal Issue: 6; Journal ID: ISSN 2158-3226
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Yousefzadi Nobakht, A., Dyck, O., Lingerfelt, D. B., Bao, F., Ziatdinov, M., Maksov, A., Sumpter, B. G., Archibald, R., Jesse, S., Kalinin, S. V., and Law, K. J. H. Reconstruction of effective potential from statistical analysis of dynamic trajectories. United States: N. p., 2020. Web. doi:10.1063/5.0006103.
Yousefzadi Nobakht, A., Dyck, O., Lingerfelt, D. B., Bao, F., Ziatdinov, M., Maksov, A., Sumpter, B. G., Archibald, R., Jesse, S., Kalinin, S. V., & Law, K. J. H. Reconstruction of effective potential from statistical analysis of dynamic trajectories. United States. doi:https://doi.org/10.1063/5.0006103
Yousefzadi Nobakht, A., Dyck, O., Lingerfelt, D. B., Bao, F., Ziatdinov, M., Maksov, A., Sumpter, B. G., Archibald, R., Jesse, S., Kalinin, S. V., and Law, K. J. H. Mon . "Reconstruction of effective potential from statistical analysis of dynamic trajectories". United States. doi:https://doi.org/10.1063/5.0006103.
@article{osti_1635058,
title = {Reconstruction of effective potential from statistical analysis of dynamic trajectories},
author = {Yousefzadi Nobakht, A. and Dyck, O. and Lingerfelt, D. B. and Bao, F. and Ziatdinov, M. and Maksov, A. and Sumpter, B. G. and Archibald, R. and Jesse, S. and Kalinin, S. V. and Law, K. J. H.},
abstractNote = {},
doi = {10.1063/5.0006103},
journal = {AIP Advances},
number = 6,
volume = 10,
place = {United States},
year = {2020},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: https://doi.org/10.1063/5.0006103

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Works referenced in this record:

Molecular dynamics and spectra. I. Diatomic rotation and vibration
journal, May 1981

  • Berens, Peter H.; Wilson, Kent R.
  • The Journal of Chemical Physics, Vol. 74, Issue 9
  • DOI: 10.1063/1.441739

Reaction coordinates and rate constants for liquid droplet nucleation: Quantifying the interplay between driving force and memory
journal, October 2019

  • Tsai, Sun-Ting; Smith, Zachary; Tiwary, Pratyush
  • The Journal of Chemical Physics, Vol. 151, Issue 15
  • DOI: 10.1063/1.5124385

Placing single atoms in graphene with a scanning transmission electron microscope
journal, September 2017

  • Dyck, Ondrej; Kim, Songkil; Kalinin, Sergei V.
  • Applied Physics Letters, Vol. 111, Issue 11
  • DOI: 10.1063/1.4998599

Building Structures Atom by Atom via Electron Beam Manipulation
journal, August 2018


Order parameter re-mapping algorithm for 3D phase field model of grain growth using FEM
journal, April 2016


Thermal rectification via asymmetric structural defects in graphene
journal, June 2018


Structural deformation and transformation of θ′-Al2Cu precipitate in Al matrix via interfacial diffusion
journal, January 2019


Directed Atom-by-Atom Assembly of Dopants in Silicon
journal, May 2018


Silicon–Carbon Bond Inversions Driven by 60-keV Electrons in Graphene
journal, September 2014


Direct in situ observations of single Fe atom catalytic processes and anomalous diffusion at graphene edges
journal, October 2014

  • Zhao, J.; Deng, Q.; Avdoshenko, S. M.
  • Proceedings of the National Academy of Sciences, Vol. 111, Issue 44
  • DOI: 10.1073/pnas.1412962111

Engineering single-atom dynamics with electron irradiation
journal, May 2019


Deep learning analysis of defect and phase evolution during electron beam-induced transformations in WS2
journal, February 2019


Nonequilibrium velocity distribution function of gases: Kinetic theory and molecular dynamics
journal, March 1988


Uncertainty quantification in non-equilibrium molecular dynamics simulations of thermal transport
journal, December 2018


Learning surface molecular structures via machine vision
journal, August 2017

  • Ziatdinov, Maxim; Maksov, Artem; Kalinin, Sergei V.
  • npj Computational Materials, Vol. 3, Issue 1
  • DOI: 10.1038/s41524-017-0038-7

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


A reactive potential for hydrocarbons with intermolecular interactions
journal, April 2000

  • Stuart, Steven J.; Tutein, Alan B.; Harrison, Judith A.
  • The Journal of Chemical Physics, Vol. 112, Issue 14
  • DOI: 10.1063/1.481208

Direct Observation of a Long-Lived Single-Atom Catalyst Chiseling Atomic Structures in Graphene
journal, January 2014

  • Wang, Wei Li; Santos, Elton J. G.; Jiang, Bin
  • Nano Letters, Vol. 14, Issue 2
  • DOI: 10.1021/nl403327u

Single Cr atom catalytic growth of graphene
journal, May 2018


Towards atomically precise manipulation of 2D nanostructures in the electron microscope
journal, September 2017


Direct Observation of Dopant Atom Diffusion in a Bulk Semiconductor Crystal Enhanced by a Large Size Mismatch
journal, October 2014


Molecular Chaos, Pair Correlations, and Shear-Induced Ordering of Hard Spheres
journal, September 1996


Displacement threshold energies in β-SiC
journal, March 1998


Direct Observation of Atomic Dynamics and Silicon Doping at a Topological Defect in Graphene
journal, June 2014

  • Yang, Zhiqing; Yin, Lichang; Lee, Jaekwang
  • Angewandte Chemie, Vol. 126, Issue 34
  • DOI: 10.1002/ange.201403382

Fluctuations and Slow Variables in Genetic Networks
journal, March 2003


Structural Transformations and Defect Production in Ion Implanted Silicon: A Molecular Dynamics Simulation Study
journal, March 1995


Predicting reaction coordinates in energy landscapes with diffusion anisotropy
journal, October 2017

  • Tiwary, Pratyush; Berne, B. J.
  • The Journal of Chemical Physics, Vol. 147, Issue 15
  • DOI: 10.1063/1.4983727

Imaging atomic-level random walk of a point defect in graphene
journal, May 2014

  • Kotakoski, Jani; Mangler, Clemens; Meyer, Jannik C.
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4991

Direct visualization of reversible dynamics in a Si6 cluster embedded in a graphene pore
journal, April 2013

  • Lee, Jaekwang; Zhou, Wu; Pennycook, Stephen J.
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms2671

Sequential Monte Carlo samplers
journal, June 2006

  • Del Moral, Pierre; Doucet, Arnaud; Jasra, Ajay
  • Journal of the Royal Statistical Society: Series B (Statistical Methodology), Vol. 68, Issue 3
  • DOI: 10.1111/j.1467-9868.2006.00553.x