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Title: Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model

Authors:
; ; ; ;
Publication Date:
Grant/Contract Number:
AC02-76SF00515
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Name: Physical Review Letters Journal Volume: 122 Journal Issue: 15; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
OSTI Identifier:
1507189

Garrido Torres, José A., Jennings, Paul C., Hansen, Martin H., Boes, Jacob R., and Bligaard, Thomas. Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model. United States: N. p., Web. doi:10.1103/PhysRevLett.122.156001.
Garrido Torres, José A., Jennings, Paul C., Hansen, Martin H., Boes, Jacob R., & Bligaard, Thomas. Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model. United States. doi:10.1103/PhysRevLett.122.156001.
Garrido Torres, José A., Jennings, Paul C., Hansen, Martin H., Boes, Jacob R., and Bligaard, Thomas. 2019. "Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model". United States. doi:10.1103/PhysRevLett.122.156001.
@article{osti_1507189,
title = {Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model},
author = {Garrido Torres, José A. and Jennings, Paul C. and Hansen, Martin H. and Boes, Jacob R. and Bligaard, Thomas},
abstractNote = {},
doi = {10.1103/PhysRevLett.122.156001},
journal = {Physical Review Letters},
number = 15,
volume = 122,
place = {United States},
year = {2019},
month = {4}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Inhomogeneous Electron Gas
journal, November 1964

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000
  • Henkelman, Graeme; Uberuaga, Blas P.; J�nsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965