Unification of algorithms for minimum mode optimization

Journal of Chemical Physics

Volumn 140, Issue 4, 2014, Pages

  Zeng, Yi ^a   Xiao, Penghao ^b   Henkelman, Graeme ^b  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^b University of Texas at Austin   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIMERS; EFFICIENCY; EIGENVALUES AND EIGENFUNCTIONS; NUMERICAL METHODS;

HIGH DIMENSIONAL SPACES; KRYLOV SUB SPACES; MINIMUM CURVATURE; MODE OPTIMIZATION; PRECONDITIONED CONJUGATE GRADIENT; RAYLEIGH-RITZ MINIMIZATION; SECOND DERIVATIVES; THEORETICAL FRAMEWORK;

ITERATIVE METHODS;

EID: 84902163719     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4862410     Document Type: Article

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21. See http://optbench.org/ for the optimization benchmarks.
22. See https://wiki.fysik.dtu.dk/ase/ for information about the ASE project.
23. See http://theory.cm.utexas.edu/henkelman/code/ to obtain the TSASE code.