Výsledky vyhledávání - "Etter, Simon"

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Incomplete selected inversion for linear-scaling electronic structure calculations

Autor: Etter, Simon

Pole Expansion and Selected Inversion (PEXSI) is an efficient scheme for evaluating selected entries of functions of large sparse matrices as required e.g. in electronic structure algorithms. We show that the triangular factorizations computed by the

Externí odkaz: http://arxiv.org/abs/2001.06211

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Atomic Cluster Expansion: Completeness, Efficiency and Stability

Autor: Dusson, Genevieve, Bachmayr, Markus, Csanyi, Gabor, Drautz, Ralf, Etter, Simon, van der Oord, Cas, Ortner, Christoph

The Atomic Cluster Expansion (Drautz, Phys. Rev. B 99, 2019) provides a framework to systematically derive polynomial basis functions for approximating isometry and permutation invariant functions, particularly with an eye to modelling properties of

Externí odkaz: http://arxiv.org/abs/1911.03550

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Modeling and Computation of Kubo Conductivity for 2D Incommensurate Bilayers

Autor: Etter, Simon, Massatt, Daniel, Luskin, Mitchell, Ortner, Christoph

This paper presents a unified approach to the modeling and computation of the Kubo conductivity of incommensurate bilayer heterostructures at finite temperature. Firstly, we derive an expression for the large-body limit of Kubo-Greenwood conductivity

Externí odkaz: http://arxiv.org/abs/1907.01314

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