Author
Samuel Poncé
Other affiliations: Université catholique de Louvain, University of Oxford
Bio: Samuel Poncé is an academic researcher from École Polytechnique Fédérale de Lausanne. The author has contributed to research in topics: Band gap & Electron mobility. The author has an hindex of 28, co-authored 59 publications receiving 7096 citations. Previous affiliations of Samuel Poncé include Université catholique de Louvain & University of Oxford.
Topics: Band gap, Electron mobility, Renormalization, Phonon, Adiabatic process
Papers
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University of Udine1, University of Lugano2, École Polytechnique Fédérale de Lausanne3, Leipzig University4, University of Paris5, University of North Texas6, Princeton University7, National Research Council8, International School for Advanced Studies9, Cornell University10, University of Lincoln11, University of Milan12, École Polytechnique13, International Centre for Theoretical Physics14, University of Paderborn15, University of Oxford16, Jožef Stefan Institute17, University of Padua18, Sapienza University of Rome19, Vietnam Academy of Science and Technology20, University of British Columbia21, University of Lorraine22, Centre national de la recherche scientifique23, École Normale Supérieure24, University of Zurich25, Université Paris-Saclay26, Wake Forest University27, Temple University28
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.
Abstract: Quantum ESPRESSO 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 perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software
3,638 citations
University of Udine1, École Polytechnique Fédérale de Lausanne2, University of Lugano3, Leipzig University4, University of Paris5, University of North Texas6, Princeton University7, National Research Council8, International School for Advanced Studies9, Cornell University10, University of Lincoln11, University of Milan12, École Polytechnique13, International Centre for Theoretical Physics14, University of Paderborn15, University of Oxford16, Jožef Stefan Institute17, University of Padua18, Sapienza University of Rome19, Vietnam Academy of Science and Technology20, University of British Columbia21, Centre national de la recherche scientifique22, University of Lorraine23, École Normale Supérieure24, University of Zurich25, Université Paris-Saclay26, Wake Forest University27, Temple University28
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.
Abstract: Quantum ESPRESSO 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 perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
2,818 citations
TL;DR: The EPW (E lectron-P honon coupling using Wannier functions) as discussed by the authors software is a Fortran-90 code that uses density-functional perturbation theory and maximally localized WANier functions for computing electron-phonon couplings and related properties in solids accurately and efficiently.
789 citations
French Alternative Energies and Atomic Energy Commission1, Université catholique de Louvain2, Confederation College3, University of Liège4, University of Grenoble5, Université de Montréal6, Universidad de Bogotá Jorge Tadeo Lozano7, Rutgers University8, Chinese Academy of Sciences9, Central University of Finance and Economics10, Josip Juraj Strossmayer University of Osijek11, University of Coimbra12, University of the Basque Country13, University of West Virginia14, McMaster University15, Dalhousie University16
TL;DR: The present paper aims to describe the new capabilities of ABINIT that have been developed since 2009, which include new physical and technical features that allow electronic structure calculations impossible to carry out in the previous versions.
639 citations
École Polytechnique Fédérale de Lausanne1, University of Cambridge2, Imperial College London3, University of Tokyo4, University of Geneva5, ETH Zurich6, Tohoku University7, National Presto Industries8, University of the Basque Country9, Korea Institute for Advanced Study10, Seoul National University11, University of Mainz12, University of California, Berkeley13, University of Paris14, University of Oxford15, Research Institute for Symbolic Computation16, Beihang University17, University of Zurich18, Polish Academy of Sciences19, Rutgers University20, Ikerbasque21
TL;DR: Wannier90 as mentioned in this paper is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states, which is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representing these BLoch states.
Abstract: Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representing these Bloch states. In the past few years the development of Wannier90 has transitioned to a community-driven model; this has resulted in a number of new developments that have been recently released in Wannier90 v3.0. In this article we describe these new functionalities, that include the implementation of new features for wannierisation and disentanglement (symmetry-adapted Wannier functions, selectively-localised Wannier functions, selected columns of the density matrix) and the ability to calculate new properties (shift currents and Berry-curvature dipole, and a new interface to many-body perturbation theory); performance improvements, including parallelisation of the core code; enhancements in functionality (support for spinor-valued Wannier functions, more accurate methods to interpolate quantities in the Brillouin zone); improved usability (improved plotting routines, integration with high-throughput automation frameworks), as well as the implementation of modern software engineering practices (unit testing, continuous integration, and automatic source-code documentation). These new features, capabilities, and code development model aim to further sustain and expand the community uptake and range of applicability, that nowadays spans complex and accurate dielectric, electronic, magnetic, optical, topological and transport properties of materials.
476 citations
Cited by
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01 May 1993
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.
29,323 citations
Journal Article•
28,685 citations
University of Udine1, École Polytechnique Fédérale de Lausanne2, University of Lugano3, Leipzig University4, University of Paris5, University of North Texas6, Princeton University7, National Research Council8, International School for Advanced Studies9, Cornell University10, University of Lincoln11, University of Milan12, École Polytechnique13, International Centre for Theoretical Physics14, University of Paderborn15, University of Oxford16, Jožef Stefan Institute17, University of Padua18, Sapienza University of Rome19, Vietnam Academy of Science and Technology20, University of British Columbia21, Centre national de la recherche scientifique22, University of Lorraine23, École Normale Supérieure24, University of Zurich25, Université Paris-Saclay26, Wake Forest University27, Temple University28
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.
Abstract: Quantum ESPRESSO 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 perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software
3,638 citations
University of Udine1, École Polytechnique Fédérale de Lausanne2, University of Lugano3, Leipzig University4, University of Paris5, University of North Texas6, Princeton University7, National Research Council8, International School for Advanced Studies9, Cornell University10, University of Lincoln11, University of Milan12, École Polytechnique13, International Centre for Theoretical Physics14, University of Paderborn15, University of Oxford16, Jožef Stefan Institute17, University of Padua18, Sapienza University of Rome19, Vietnam Academy of Science and Technology20, University of British Columbia21, Centre national de la recherche scientifique22, University of Lorraine23, École Normale Supérieure24, University of Zurich25, Université Paris-Saclay26, Wake Forest University27, Temple University28
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.
Abstract: Quantum ESPRESSO 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 perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
2,818 citations
Dissertation•
01 Oct 1948
TL;DR: In this article, it was shown that a metal should be superconductive if a set of corners of a Brillouin zone is lying very near the Fermi surface, considered as a sphere, which limits the region in the momentum space completely filled with electrons.
Abstract: IN two previous notes1, Prof. Max Born and I have shown that one can obtain a theory of superconductivity by taking account of the fact that the interaction of the electrons with the ionic lattice is appreciable only near the boundaries of Brillouin zones, and particularly strong near the corners of these. This leads to the criterion that the metal should be superconductive if a set of corners of a Brillouin zone is lying very near the Fermi surface, considered as a sphere, which limits the region in the momentum space completely filled with electrons.
2,042 citations