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Stephan Mohr
Researcher at Barcelona Supercomputing Center
Publications - 34
Citations - 1311
Stephan Mohr is an academic researcher from Barcelona Supercomputing Center. The author has contributed to research in topics: Maxima and minima & Wavelet. The author has an hindex of 14, co-authored 34 publications receiving 832 citations. Previous affiliations of Stephan Mohr include University of Basel & University of Grenoble.
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Journal ArticleDOI
Siesta: Recent developments and applications
Alberto García,Nick Rübner Papior,Arsalan Akhtar,Emilio Artacho,Volker Blum,Emanuele Bosoni,Pedro Brandimarte,Mads Brandbyge,Jorge Cerdá,Fabiano Corsetti,Ramón Cuadrado,Vladimir Dikan,Jaime Ferrer,Julian D. Gale,Pablo García-Fernández,Víctor M. García-Suárez,Sandra García,Georg Huhs,Sergio Illera,Richard Korytár,Peter Koval,Irina V. Lebedeva,Lin Lin,Pablo López-Tarifa,Sara G. Mayo,Stephan Mohr,Pablo Ordejón,Andrei Postnikov,Yann Pouillon,Miguel Pruneda,Roberto Robles,Daniel Sánchez-Portal,José M. Soler,Rafi Ullah,Victor Yu,Javier Junquera +35 more
TL;DR: The Siesta program as mentioned in this paper combines finite support pseudo-atomic orbitals as basis sets, norm-conserving pseudopotentials, and a real-space grid for the representation of charge density and potentials and the computation of their associated matrix elements.
Journal ArticleDOI
Metrics for measuring distances in configuration spaces.
Ali Sadeghi,S. Alireza Ghasemi,Bastian Schaefer,Stephan Mohr,Markus A. Lill,Stefan Goedecker +5 more
TL;DR: These metrics are a perfect and computationally cheap replacement for the root-mean-square distance (RMSD) when one has to decide whether two noise contaminated configurations are identical or not.
Journal ArticleDOI
Daubechies wavelets for linear scaling density functional theory
Stephan Mohr,Laura E. Ratcliff,Paul Boulanger,Luigi Genovese,Damien Caliste,Thierry Deutsch,Stefan Goedecker +6 more
TL;DR: It is demonstrated that Daubechies wavelets can be used to construct a minimal set of optimized localized adaptively contracted basis functions in which the Kohn-Sham orbitals can be represented with an arbitrarily high, controllable precision.
Journal ArticleDOI
Accurate and efficient linear scaling DFT calculations with universal applicability
Stephan Mohr,Laura E. Ratcliff,Laura E. Ratcliff,Luigi Genovese,Damien Caliste,Paul Boulanger,Stefan Goedecker,Thierry Deutsch +7 more
TL;DR: This work uses an ansatz based on localized support functions expressed in an underlying Daubechies wavelet basis to obtain an amazingly high accuracy and a universal applicability while still keeping the possibility of simulating large system with linear scaling walltimes requiring only a moderate demand of computing resources.
Journal ArticleDOI
SIESTA: recent developments and applications
Alberto García,Nick Rübner Papior,Arsalan Akhtar,Emilio Artacho,Volker Blum,Emanuele Bosoni,Pedro Brandimarte,Mads Brandbyge,Jorge Cerdá,Fabiano Corsetti,Ramón Cuadrado,Vladimir Dikan,Jaime Ferrer,Julian D. Gale,Pablo García-Fernández,Víctor M. García-Suárez,Sandra García,Georg Huhs,Sergio Illera,Richard Korytár,Peter Koval,Irina V. Lebedeva,Lin Lin,Pablo López-Tarifa,Sara G. Mayo,Stephan Mohr,Pablo Ordejón,Andrei Postnikov,Yann Pouillon,Miguel Pruneda,Roberto Robles,Daniel Sánchez-Portal,José M. Soler,Rafi Ullah,Victor Yu,Javier Junquera +35 more
TL;DR: The SIESTA program as discussed by the authors combines finite support pseudo-atomic orbitals as basis sets, norm-conserving pseudopotentials, and a real-space grid for the representation of charge density and potentials and the computation of their associated matrix elements.