P
Paula Havu
Researcher at Max Planck Society
Publications - 4
Citations - 2286
Paula Havu is an academic researcher from Max Planck Society. The author has contributed to research in topics: Hartree–Fock method & Basis (linear algebra). The author has an hindex of 3, co-authored 4 publications receiving 1857 citations.
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Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals
Volker Blum,Ralf Gehrke,Felix Hanke,Paula Havu,Ville Havu,Xinguo Ren,Karsten Reuter,Matthias Scheffler +7 more
TL;DR: The construction of transferable, hierarchical basis sets are demonstrated, allowing the calculation to range from qualitative tight-binding like accuracy to meV-level total energy convergence with the basis set, since all basis functions are strictly localized.
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Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory
TL;DR: In this article, it was shown by all-electron density functional theory that only large enough approximant supercells capture the qualitative reconstruction energy trend between Au(100) and Pt(100), in contrast to what is often done in the theoretical literature.
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Interfacial oxide growth at silicon/high-k oxide interfaces: First principles modeling of the Si-HfO2 interface
TL;DR: In this article, first principles calculations were performed to investigate the structure and electronic properties of several different Si-HfOx interfaces, and the atomic structure has been obtained by growing HfOx layer by layer on top of the Si(100) surface and repeatedly annealing the structure using ab initio molecular dynamics.