M
Martin Schlipf
Researcher at Forschungszentrum Jülich
Publications - 16
Citations - 8658
Martin Schlipf is an academic researcher from Forschungszentrum Jülich. The author has contributed to research in topics: Density functional theory & Hybrid functional. The author has an hindex of 9, co-authored 13 publications receiving 5726 citations. Previous affiliations of Martin Schlipf include University of Oxford & University of California, Davis.
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Journal ArticleDOI
Advanced capabilities for materials modelling with Quantum ESPRESSO.
Paolo Giannozzi,Oliviero Andreussi,Oliviero Andreussi,Thomas Brumme,Oana Bunau,M. Buongiorno Nardelli,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Matteo Cococcioni,Nicola Colonna,Ivan Carnimeo,A. Dal Corso,S. de Gironcoli,Pietro Delugas,Robert A. DiStasio,Andrea Ferretti,Andrea Floris,Guido Fratesi,Giorgia Fugallo,Ralph Gebauer,Uwe Gerstmann,Feliciano Giustino,Tommaso Gorni,Tommaso Gorni,Junteng Jia,Mitsuaki Kawamura,Hsin-Yu Ko,Anton Kokalj,Emine Kucukbenli,Michele Lazzeri,M. Marsili,Nicola Marzari,Francesco Mauri,Ngoc Linh Nguyen,Huy-Viet Nguyen,Alberto Otero-de-la-Roza,Lorenzo Paulatto,Samuel Poncé,Dario Rocca,Dario Rocca,Riccardo Sabatini,Biswajit Santra,Martin Schlipf,Ari P. Seitsonen,Ari P. Seitsonen,Alexander Smogunov,Iurii Timrov,Timo Thonhauser,Paolo Umari,Nathalie Vast,Xifan Wu,Stefano Baroni +53 more
TL;DR: Recent extensions and improvements are described, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
Journal ArticleDOI
Advanced capabilities for materials modelling with Quantum ESPRESSO
Paolo Giannozzi,Oliviero Andreussi,Oliviero Andreussi,Thomas Brumme,Oana Bunau,M. Buongiorno Nardelli,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Matteo Cococcioni,Nicola Colonna,Ivan Carnimeo,A. Dal Corso,S. de Gironcoli,Pietro Delugas,Robert A. DiStasio,Andrea Ferretti,Andrea Floris,Guido Fratesi,Giorgia Fugallo,Ralph Gebauer,Uwe Gerstmann,Feliciano Giustino,Tommaso Gorni,Tommaso Gorni,Junteng Jia,Mitsuaki Kawamura,Hsin-Yu Ko,Anton Kokalj,Emine Kucukbenli,Michele Lazzeri,M. Marsili,Nicola Marzari,Francesco Mauri,Ngoc Linh Nguyen,Huy-Viet Nguyen,Alberto Otero-de-la-Roza,Lorenzo Paulatto,Samuel Poncé,Dario Rocca,Dario Rocca,Riccardo Sabatini,Biswajit Santra,Martin Schlipf,Ari P. Seitsonen,Ari P. Seitsonen,Alexander Smogunov,Iurii Timrov,Timo Thonhauser,Paolo Umari,Nathalie Vast,Xifan Wu,Stefano Baroni +53 more
TL;DR: Quantum ESPRESSO as discussed by the authors is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density functional theory, density functional perturbation theory, and many-body perturbations theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches.
Journal ArticleDOI
Reproducibility in density functional theory calculations of solids
Kurt Lejaeghere,Gustav Bihlmayer,Torbjörn Björkman,Torbjörn Björkman,Peter Blaha,Stefan Blügel,Volker Blum,Damien Caliste,Ivano E. Castelli,Stewart J. Clark,Andrea Dal Corso,Stefano de Gironcoli,Thierry Deutsch,J. K. Dewhurst,Igor Di Marco,Claudia Draxl,Claudia Draxl,Marcin Dulak,Olle Eriksson,José A. Flores-Livas,Kevin F. Garrity,Luigi Genovese,Paolo Giannozzi,Matteo Giantomassi,Stefan Goedecker,Xavier Gonze,Oscar Grånäs,Oscar Grånäs,E. K. U. Gross,Andris Gulans,Andris Gulans,Francois Gygi,D. R. Hamann,P. J. Hasnip,Natalie Holzwarth,Diana Iusan,Dominik B. Jochym,F. Jollet,Daniel M. Jones,Georg Kresse,Klaus Koepernik,Klaus Koepernik,Emine Kucukbenli,Emine Kucukbenli,Yaroslav Kvashnin,Inka L. M. Locht,Inka L. M. Locht,Sven Lubeck,Martijn Marsman,Nicola Marzari,Ulrike Nitzsche,Lars Nordström,Taisuke Ozaki,Lorenzo Paulatto,Chris J. Pickard,Ward Poelmans,Matt Probert,Keith Refson,Keith Refson,Manuel Richter,Manuel Richter,Gian-Marco Rignanese,Santanu Saha,Matthias Scheffler,Matthias Scheffler,Martin Schlipf,Karlheinz Schwarz,Sangeeta Sharma,Francesca Tavazza,Patrik Thunström,Alexandre Tkatchenko,Alexandre Tkatchenko,Marc Torrent,David Vanderbilt,Michiel van Setten,Veronique Van Speybroeck,John M. Wills,Jonathan R. Yates,Guo-Xu Zhang,Stefaan Cottenier +79 more
TL;DR: A procedure to assess the precision of DFT methods was devised and used to demonstrate reproducibility among many of the most widely used DFT codes, demonstrating that the precisionof DFT implementations can be determined, even in the absence of one absolute reference code.
Journal ArticleDOI
Optimization Algorithm for the Generation of ONCV Pseudopotentials
Martin Schlipf,Francois Gygi +1 more
TL;DR: A quality function is introduced that assesses the agreement of a pseudopotentials calculation with all-electron FLAPW results, and the necessary plane-wave energy cutoff, and allows for a Nelder–Mead optimization algorithm on a training set of materials to optimize the input parameters of the pseudopotential construction.
Journal ArticleDOI
Hybrid functionals and GW approximation in the FLAPW method
TL;DR: A number of tricks are presented that reduce the computational cost considerably, including the use of spatial and time-reversal symmetries, modifications of the mixed product basis with the aim to optimize it for the correlation self-energy and another modification that makes the Coulomb matrix sparse, analytic expansions of the interaction potentials around the point of divergence at k = 0.