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First-principles electronic structure calculations are now accessible to a very large community of users across many disciplines, thanks to many successful software packages, some of which are described in this special issue. The traditional coding paradigm for such packages is monolithic, i.e., regardless of how modular its internal structure may be, the code is built independently from others, essentially from the compiler up, possibly with the exception of linear-algebra and message-passing libraries. This model has endured and been quite successful for decades. The successful evolution of the electronic structure methodology itself, however, has resulted in an increasing complexity and an ever longer list of features expected within all software packages, which implies a growing amount of replication between different packages, not only in the initial coding but, more importantly, every time a code needs to be re-engineered to adapt to the evolution of computer hardware architecture. The Electronic Structure Library (ESL) was initiated by CECAM (the European Centre for Atomic and Molecular Calculations) to catalyze a paradigm shift away from the monolithic model and promote modularization, with the ambition to extract common tasks from electronic structure codes and redesign them as open-source libraries available to everybody. Such libraries include "heavy-duty" ones that have the potential for a high degree of parallelization and adaptation to novel hardware within them, thereby separating the sophisticated computer science aspects of performance optimization and re-engineering from the computational science done by, e.g., physicists and chemists when implementing new ideas. We envisage that this modular paradigm will improve overall coding efficiency and enable specialists (whether they be computer scientists or computational scientists) to use their skills more effectively and will lead to a more dynamic evolution of software in the community as well as lowe

First-principles electronic structure calculations are now accessible to a very large community of users across many disciplines, thanks to many successful software packages, some of which are described in this special issue. The traditional coding paradigm for such packages is monolithic, i.e., regardless of how modular its internal structure may be, the code is built independently from others, essentially from the compiler up, possibly with the exception of linear-algebra and message-passing libraries. This model has endured and been quite successful for decades. The successful evolution of the electronic structure methodology itself, however, has resulted in an increasing complexity and an ever longer list of features expected within all software packages, which implies a growing amount of replication between different packages, not only in the initial coding but, more importantly, every time a code needs to be re-engineered to adapt to the evolution of computer hardware architecture. The Electronic Structure Library (ESL) was initiated by CECAM (the European Centre for Atomic and Molecular Calculations) to catalyze a paradigm shift away from the monolithic model and promote modularization, with the ambition to extract common tasks from electronic structure codes and redesign them as open-source libraries available to everybody. Such libraries include "heavy-duty" ones that have the potential for a high degree of parallelization and adaptation to novel hardware within them, thereby separating the sophisticated computer science aspects of performance optimization and re-engineering from the computational science done by, e.g., physicists and chemists when implementing new ideas. We envisage that this modular paradigm will improve overall coding efficiency and enable specialists (whether they be computer scientists or computational scientists) to use their skills more effectively and will lead to a more dynamic evolution of software in the community as well as lowe

First-principles electronic structure calculations are now accessible to a very large community of users across many disciplines, thanks to many successful software packages, some of which are described in this special issue. The traditional coding paradigm for such packages is monolithic, i.e., regardless of how modular its internal structure may be, the code is built independently from others, essentially from the compiler up, possibly with the exception of linear-algebra and message-passing libraries. This model has endured and been quite successful for decades. The successful evolution of the electronic structure methodology itself, however, has resulted in an increasing complexity and an ever longer list of features expected within all software packages, which implies a growing amount of replication between different packages, not only in the initial coding but, more importantly, every time a code needs to be re-engineered to adapt to the evolution of computer hardware architecture. The Electronic Structure Library (ESL) was initiated by CECAM (the European Centre for Atomic and Molecular Calculations) to catalyze a paradigm shift away from the monolithic model and promote modularization, with the ambition to extract common tasks from electronic structure codes and redesign them as open-source libraries available to everybody. Such libraries include "heavy-duty" ones that have the potential for a high degree of parallelization and adaptation to novel hardware within them, thereby separating the sophisticated computer science aspects of performance optimization and re-engineering from the computational science done by, e.g., physicists and chemists when implementing new ideas. We envisage that this modular paradigm will improve overall coding efficiency and enable specialists (whether they be computer scientists or computational scientists) to use their skills more effectively and will lead to a more dynamic evolution of software in the community as well as lowe

First-principles electronic structure calculations are now accessible to a very large community of users across many disciplines, thanks to many successful software packages, some of which are described in this special issue. The traditional coding paradigm for such packages is monolithic, i.e., regardless of how modular its internal structure may be, the code is built independently from others, essentially from the compiler up, possibly with the exception of linear-algebra and message-passing libraries. This model has endured and been quite successful for decades. The successful evolution of the electronic structure methodology itself, however, has resulted in an increasing complexity and an ever longer list of features expected within all software packages, which implies a growing amount of replication between different packages, not only in the initial coding but, more importantly, every time a code needs to be re-engineered to adapt to the evolution of computer hardware architecture. The Electronic Structure Library (ESL) was initiated by CECAM (the European Centre for Atomic and Molecular Calculations) to catalyze a paradigm shift away from the monolithic model and promote modularization, with the ambition to extract common tasks from electronic structure codes and redesign them as open-source libraries available to everybody. Such libraries include "heavy-duty" ones that have the potential for a high degree of parallelization and adaptation to novel hardware within them, thereby separating the sophisticated computer science aspects of performance optimization and re-engineering from the computational science done by, e.g., physicists and chemists when implementing new ideas. We envisage that this modular paradigm will improve overall coding efficiency and enable specialists (whether they be computer scientists or computational scientists) to use their skills more effectively and will lead to a more dynamic evolution of software in the community as well as l

First-principles electronic structure calculations are now accessible to a very large community of users across many disciplines, thanks to many successful software packages, some of which are described in this special issue. The traditional coding paradigm for such packages is monolithic, i.e., regardless of how modular its internal structure may be, the code is built independently from others, essentially from the compiler up, possibly with the exception of linear-algebra and message-passing libraries. This model has endured and been quite successful for decades. The successful evolution of the electronic structure methodology itself, however, has resulted in an increasing complexity and an ever longer list of features expected within all software packages, which implies a growing amount of replication between different packages, not only in the initial coding but, more importantly, every time a code needs to be re-engineered to adapt to the evolution of computer hardware architecture. The Electronic Structure Library (ESL) was initiated by CECAM (the European Centre for Atomic and Molecular Calculations) to catalyze a paradigm shift away from the monolithic model and promote modularization, with the ambition to extract common tasks from electronic structure codes and redesign them as open-source libraries available to everybody. Such libraries include “heavy-duty” ones that have the potential for a high degree of parallelization and adaptation to novel hardware within them, thereby separating the sophisticated computer science aspects of performance optimization and re-engineering from the computational science done by, e.g., physicists and chemists when implementing new ideas. We envisage that this modular paradigm will improve overall coding efficiency and enable specialists (whether they be computer scientists or computational scientists) to use their skills more effectively and will lead to a more dynamic evolution of software in the community as well as lowe, The authors would like to thank CECAM for launching and pushing the ESL, as well as hosting part of its infrastructure, and partly funding the extended workshops where most of the coding was done, both in the Lausanne headquarters and in the Dublin, Trieste, and Zaragoza nodes. Within CECAM, the authors particularly thank Sara Bonella, Bogdan Nichita, and Ignacio Pagonabarraga. The authors also acknowledge all the people who have supported and contributed to the ESL in different ways, including Luis Agapito, Xavier Andrade, Balint Aradi, Emanuele Bosoni, Lori A. Burns, Christian Carbogno, Ivan Carnimeo, Abel Carreras Conill, Alberto Castro, Michele Ceriotti, Anoop Chandran, Wibe de Jong, Pietro Delugas, Thierry Deutsch, Hubert Ebert, Aleksandr Fonari, Luca Ghiringhelli, Paolo Giannozzi, Matteo Giantomassi, Judit Gimenez, Ivan Girotto, Xavier Gonze, Benjamin Hourahine, Jürg Hutter, Thomas Keal, Jan Kloppenburg, Hyungjun Lee, Liang Liang, Lin Lin, Jianfeng Lu, Nicola Marzari, Donal MacKernan, Layla Martin-Samos, Paolo Medeiros, Fawzi Mohamed, Jens Jørgen Mortensen, Sebastian Ohlmann, David O’Regan, Charles Patterson, Etienne Plésiat, Markus Rampp, Laura Ratcliff, Stefano Sanvito, Paul Saxe, Matthias Scheffler, Didier Sebilleau, Søren Smidstrup, James Spencer, Atsushi Togo, Joost Vandevondele, Matthieu Verstraete, and Brian Wylie. The authors would also like to thank the Psi-k network for having partially funded several of the ESL workshops. A.O., E.A., D.L.-D., S.G., E.K., A.A.M., and M.C.P. received funding from the European Union’s Horizon 2020 research and innovation program under Grant Agreement No. 676531 (Centre of Excellence project E-CAM). The same project has partly funded the extended software development workshops in which most of the ESL coding effort has happened. A.G., S.M., and E.A. acknowledge support from the European Union’s Horizon 2020 research and innovation program under Grant Agreement No. 824143 (Centre of Excellence project MaX). M.A.L.M. ackn, Peer Reviewed, Postprint (author's final draft)

We present an implementation of the disconnected diagram contributions to quantities such as the flavor-singlet pseudoscalar meson mass which are accelerated by GPGPU technology utilizing the NVIDIA CUDA platform. To enable the exact evaluation of the disconnected loops we use a $16^3 \times 32$ lattice and $N_f=2$ Wilson fermions simulated by the SESAM Collaboration. The disconnected loops are also computed using stochastic methods with several noise reduction techniques. In particular, we analyze various dilution schemes as well as the recently proposed truncated s olver method. We find consistency among the different methods used for the determination of the $\eta^\prime$ mass, albeit that the gauge noise for the ensemble studied is large. We also find that the effect of 'dilution' d oes not go beyond that of optimal statistical noise in many cases. It has been observed, however, that spin dilution does have a significant effect for some quantities studied., Comment: 7 pages, 4 figures, talk given at the XXVIII International Symposium on Lattice Field Theory, Lattice2010, June 14-19, 2010, Villasimius, Italy

We present an implementation of the disconnected diagram contributions to quantities such as the flavor-singlet pseudoscalar meson mass which are accelerated by GPGPU technology utilizing the NVIDIA CUDA platform. To enable the exact evaluation of the disconnected loops we use a $16^3 \times 32$ lattice and $N_f=2$ Wilson fermions simulated by the SESAM Collaboration. The disconnected loops are also computed using stochastic methods with several noise reduction techniques. In particular, we analyze various dilution schemes as well as the recently proposed truncated s olver method. We find consistency among the different methods used for the determination of the $\eta^\prime$ mass, albeit that the gauge noise for the ensemble studied is large. We also find that the effect of 'dilution' d oes not go beyond that of optimal statistical noise in many cases. It has been observed, however, that spin dilution does have a significant effect for some quantities studied., Comment: 7 pages, 4 figures, talk given at the XXVIII International Symposium on Lattice Field Theory, Lattice2010, June 14-19, 2010, Villasimius, Italy

The electromagnetic, axial and pseudoscalar nucleon to Delta form factors are calculated using dynamical domain wall fermions at a lattice spacing of a = 0.114 fm on a lattice of spatial size 2.74 fm and pion mass of 331 MeV. Pion pole dominance and the Goldberger-Treiman relations are examined., Comment: 8 pages, 8 figures, Presented at the XXVII International Symposium on Lattice Field Theory, LATTICE 2009, July 26-31, 2009, Peking University, Beijing, China

The electromagnetic, axial and pseudoscalar nucleon to Delta form factors are calculated using dynamical domain wall fermions at a lattice spacing of a = 0.114 fm on a lattice of spatial size 2.74 fm and pion mass of 331 MeV. Pion pole dominance and the Goldberger-Treiman relations are examined., Comment: 8 pages, 8 figures, Presented at the XXVII International Symposium on Lattice Field Theory, LATTICE 2009, July 26-31, 2009, Peking University, Beijing, China

The electromagnetic, axial and pseudoscalar nucleon to Delta form factors are calculated using dynamical domain wall fermions at a lattice spacing of a = 0.114 fm on a lattice of spatial size 2.74 fm and pion mass of 331 MeV. Pion pole dominance and the Goldberger-Treiman relations are examined., Comment: 8 pages, 8 figures, Presented at the XXVII International Symposium on Lattice Field Theory, LATTICE 2009, July 26-31, 2009, Peking University, Beijing, China

We present results for the spectrum of static-light mesons from Nf=2 lattice QCD. These results were obtained using all-to-all light quark propagators on an anisotropic lattice, yielding an improved signal resolution when compared to more conventional lattice techniques. With a light quark mass close to the strange quark, we have measured the splittings between the ground-state S-wave static-light meson and higher excitations. We attempt to identify the quantum numbers of the excited states in the context of the reduced spatial symmetries of the lattice., Comment: 14 pages, 10 figures

We present results for the spectrum of static-light mesons from Nf=2 lattice QCD. These results were obtained using all-to-all light quark propagators on an anisotropic lattice, yielding an improved signal resolution when compared to more conventional lattice techniques. With a light quark mass close to the strange quark, we have measured the splittings between the ground-state S-wave static-light meson and higher excitations. We attempt to identify the quantum numbers of the excited states in the context of the reduced spatial symmetries of the lattice., Comment: 14 pages, 10 figures

We present results for the spectrum of static-light mesons from Nf=2 lattice QCD. These results were obtained using all-to-all light quark propagators on an anisotropic lattice, yielding an improved signal resolution when compared to more conventional lattice techniques. With a light quark mass close to the strange quark, we have measured the splittings between the ground-state S-wave static-light meson and higher excitations. We attempt to identify the quantum numbers of the excited states in the context of the reduced spatial symmetries of the lattice., Comment: 14 pages, 10 figures

We present a first study of the charmonium spectrum on N_f=2 dynamical, anisotropic lattices. We take advantage of all-to-all quark propagators to build spatially extended interpolating operators to increase the overlap with states not easily accessible with point propagators such as radially excited states of eta_c, psi, and chi_c, D-waves and hybrid states., Comment: 9 pages, 7 figures, Lattice 2005 Conference

A new method for computing all elements of the lattice quark propagator is proposed. The method combines the spectral decomposition of the propagator, computing the lowest eigenmodes exactly, with noisy estimators which are 'diluted', i.e. taken to have support only on a subset of time, space, spin or colour. We find that the errors are dramatically reduced compared to traditional noisy estimator techniques., Comment: 24 pages, 18 figures

We present a first study of the charmonium spectrum on N_f=2 dynamical, anisotropic lattices. We take advantage of all-to-all quark propagators to build spatially extended interpolating operators to increase the overlap with states not easily accessible with point propagators such as radially excited states of eta_c, psi, and chi_c, D-waves and hybrid states., Comment: 9 pages, 7 figures, Lattice 2005 Conference

A new method for computing all elements of the lattice quark propagator is proposed. The method combines the spectral decomposition of the propagator, computing the lowest eigenmodes exactly, with noisy estimators which are 'diluted', i.e. taken to have support only on a subset of time, space, spin or colour. We find that the errors are dramatically reduced compared to traditional noisy estimator techniques., Comment: 24 pages, 18 figures

We present a first study of the charmonium spectrum on N_f=2 dynamical, anisotropic lattices. We take advantage of all-to-all quark propagators to build spatially extended interpolating operators to increase the overlap with states not easily accessible with point propagators such as radially excited states of eta_c, psi, and chi_c, D-waves and hybrid states., Comment: 9 pages, 7 figures, Lattice 2005 Conference

A new method for computing all elements of the lattice quark propagator is proposed. The method combines the spectral decomposition of the propagator, computing the lowest eigenmodes exactly, with noisy estimators which are 'diluted', i.e. taken to have support only on a subset of time, space, spin or colour. We find that the errors are dramatically reduced compared to traditional noisy estimator techniques., Comment: 24 pages, 18 figures