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Anders M. N. Niklasson
Researcher at Los Alamos National Laboratory
Publications - 117
Citations - 3582
Anders M. N. Niklasson is an academic researcher from Los Alamos National Laboratory. The author has contributed to research in topics: Density matrix & Density functional theory. The author has an hindex of 29, co-authored 106 publications receiving 2892 citations. Previous affiliations of Anders M. N. Niklasson include Royal Institute of Technology & Uppsala University.
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Journal ArticleDOI
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
Benjamin Hourahine,Bálint Aradi,Volker Blum,Franco P. Bonafé,A. Buccheri,Cristopher Camacho,C. Cevallos,M. Y. Deshaye,Traian Dumitrica,Adriel Dominguez,Sebastian Ehlert,Marcus Elstner,T. van der Heide,Jan Hermann,Stephan Irle,Julian J. Kranz,Christof Köhler,Tim Kowalczyk,Tomáš Kubař,I. S. Lee,Vitalij Lutsker,Reinhard J. Maurer,Seung Kyu Min,Izaac Mitchell,Christian F. A. Negre,Thomas A. Niehaus,Anders M. N. Niklasson,Alister J. Page,Alessandro Pecchia,G. Penazzi,M. P. Persson,Jan Řezáč,Cristián G. Sánchez,Michael Sternberg,Martin Stöhr,F. Stuckenberg,Alexandre Tkatchenko,Victor Yu,Thomas Frauenheim +38 more
TL;DR: An overview of the recently developed capabilities of the DFTB+ code is given, demonstrating with a few use case examples, and the strengths and weaknesses of the various features are discussed, to discuss on-going developments and possible future perspectives.
Journal ArticleDOI
Order-N Green's function technique for local environment effects in alloys.
Igor A. Abrikosov,Anders M. N. Niklasson,Sergey Simak,B. Johansson,Andrei V. Ruban,Hans Lomholt Skriver +5 more
TL;DR: A new approach to the calculations of ground state properties of large crystalline systems with arbitrary atomic configurations based on a Green's function technique in conjunction with a self-consistent effective medium for the underlyi is developed.
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Time-Reversible Born-Oppenheimer Molecular Dynamics
TL;DR: The proposed molecular dynamics scheme combines a low computational cost with a physically correct time-reversible representation, which preserves a detailed balance between propagation forwards and backwards in time.
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Extended Born-Oppenheimer molecular dynamics
TL;DR: The proposed Lagrangian includes extended electronic degrees of freedom as auxiliary dynamical variables in addition to the nuclear coordinates and momenta to enable the application of higher-order symplectic or geometric integration schemes that are stable and energy conserving even under incomplete self-consistency convergence.
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Expansion algorithm for the density matrix
TL;DR: It is shown that the computational complexity, measured as the number of matrix multiplications, essentially is independent of system size even for metallic materials with a vanishing band gap.