Open AccessExtended Lagrangian Born–Oppenheimer molecular dynamics using a Krylov subspace approximation
Author(s) -
Anders M. N. Niklasson
Publication year - 2020
Publication title -
journal of chemical physics online/the journal of chemical physics/journal of chemical physics
Language(s) - Uncategorized
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.5143270
Subject(s) - krylov subspace , born–oppenheimer approximation , jacobian matrix and determinant , kernel (algebra) , mathematics , equations of motion , moore–penrose pseudoinverse , iterative method , inverse , classical mechanics , physics , quantum mechanics , mathematical optimization , geometry , combinatorics , molecule