Enhancing structure relaxations for first-principles codes: An approximate Hessian approach

Computational Materials Science

Volumn 40, Issue 3, 2007, Pages 345-353

  Rondinelli, James M ^a   Deng, Bin ^a   Marks, Laurence D ^a  

^a Northwestern University   (United States)

Author keywords

BFGS optimization; DFT; Hessian; Structure relaxation

Indexed keywords

CONVERGENCE OF NUMERICAL METHODS; DENSITY FUNCTIONAL THEORY; EIGENVALUES AND EIGENFUNCTIONS; HARMONIC ANALYSIS;

DIAGONAL INITIALIZATION; HESSIAN PRECONDITIONING; STRUCTURE RELAXATION;

RELAXATION PROCESSES;

EID: 34548074471     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2007.01.004     Document Type: Article

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