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List of works by Anders M N Niklasson

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

scientific article published on 01 March 2020

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

correction of a scholarly article

Extended Lagrangian Born-Oppenheimer molecular dynamics using a Krylov subspace approximation

scientific article published on 01 March 2020

Next generation extended Lagrangian first principles molecular dynamics

scientific article published in August 2017

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.

scientific article published in March 2017

Semi-Empirical Shadow Molecular Dynamics: A PyTorch Implementation

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