310 research outputs found
Roadmap on Electronic Structure Codes in the Exascale Era
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing
Roadmap on Electronic Structure Codes in the Exascale Era
Electronic structure calculations have been instrumental in providing many
important insights into a range of physical and chemical properties of various
molecular and solid-state systems. Their importance to various fields,
including materials science, chemical sciences, computational chemistry and
device physics, is underscored by the large fraction of available public
supercomputing resources devoted to these calculations. As we enter the
exascale era, exciting new opportunities to increase simulation numbers, sizes,
and accuracies present themselves. In order to realize these promises, the
community of electronic structure software developers will however first have
to tackle a number of challenges pertaining to the efficient use of new
architectures that will rely heavily on massive parallelism and hardware
accelerators. This roadmap provides a broad overview of the state-of-the-art in
electronic structure calculations and of the various new directions being
pursued by the community. It covers 14 electronic structure codes, presenting
their current status, their development priorities over the next five years,
and their plans towards tackling the challenges and leveraging the
opportunities presented by the advent of exascale computing.Comment: Submitted as a roadmap article to Modelling and Simulation in
Materials Science and Engineering; Address any correspondence to Vikram
Gavini ([email protected]) and Danny Perez ([email protected]
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
First-principles calculations in crystalline structures are often performed
with a planewave basis set. To make the number of basis functions tractable two
approximations are usually introduced: core electrons are frozen and the
diverging Coulomb potential near the nucleus is replaced by a smoother
expression. The norm-conserving pseudopotential was the first successful method
to apply these approximations in a fully ab initio way. Later on, more
efficient and more exact approaches were developed based on the ultrasoft and
the projector augmented wave formalisms. These formalisms are however more
complex and developing new features in these frameworks is usually more
difficult than in the norm-conserving framework. Most of the existing tables of
norm- conserving pseudopotentials, generated long ago, do not include the
latest developments, are not systematically tested or are not designed
primarily for high accuracy. In this paper, we present our PseudoDojo framework
for developing and testing full tables of pseudopotentials, and demonstrate it
with a new table generated with the ONCVPSP approach. The PseudoDojo is an open
source project, building on the AbiPy package, for developing and
systematically testing pseudopotentials. At present it contains 7 different
batteries of tests executed with ABINIT, which are performed as a function of
the energy cutoff. The results of these tests are then used to provide hints
for the energy cutoff for actual production calculations. Our final set
contains 141 pseudopotentials split into a standard and a stringent accuracy
table. In total around 70.000 calculations were performed to test the
pseudopotentials. The process of developing the final table led to new insights
into the effects of both the core-valence partitioning and the non-linear core
corrections on the stability, convergence, and transferability of
norm-conserving pseudopotentials. ...Comment: abstract truncated, 17 pages, 25 figures, 8 table
Roadmap on Electronic Structure Codes in the Exascale Era
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing
Generating and grading 34 Optimised Norm-Conserving Vanderbilt Pseudopotentials for Actinides and Super Heavy Elements in the PseudoDojo
In the last decades, material discovery has been a very active research field
driven by the necessity of new materials for different applications. This has
also included materials incorporating heavy elements, beyond the stable
isotopes of lead. Most of actinides exhibit unique properties that make them
useful in various applications. Further, new heavy elements, taking the name of
super-heavy elements, have been synthesized, filling previously empty space of
Mendeleev periodic table. Their chemical bonding behaviour, of academic
interest at present, would also benefit of state-of-the-art modelling
approaches. In particular, in order to perform first-principles calculations
with planewave basis sets, one needs corresponding pseudopotentials. In this
work, we present a series of fully-relativistic optimised norm-conserving
Vanderbilt pseudopotentials (ONCVPs) for thirty-four actinides and super-heavy
elements. The scalar relativistic version of these ONCVPs is tested by
comparing equations of states for crystals, obtained with \textsc{abinit} 9.6,
with those obtained by all-electron zeroth-order regular approximation (ZORA)
calculations performed with the Amsterdam Modelling Suite BAND code.
-Gauge and -Gauge indicators are used to validate these
pseudopotentials. This work is a contribution to the PseudoDojo project, in
which pseudopotentials for the whole periodic table are developed and
systematically tested. The fully-relativistic pseudopotential files (i.e.
including spin-orbit coupling) are available on the PseudoDojo web-interface
pseudo-dojo.org under the name NC FR (ONCVPSP) v4.x. Pseudopotentials are made
available in psp8 and UPF2 formats, both convenient for \textsc{abinit}, the
latter being also suitable for Quantum ESPRESSO
Daubechies wavelets as a basis set for density functional pseudopotential calculations
Daubechies wavelets are a powerful systematic basis set for electronic
structure calculations because they are orthogonal and localized both in real
and Fourier space. We describe in detail how this basis set can be used to
obtain a highly efficient and accurate method for density functional electronic
structure calculations. An implementation of this method is available in the
ABINIT free software package. This code shows high systematic convergence
properties, very good performances and an excellent efficiency for parallel
calculations.Comment: 15 pages, 11 figure
Many-body perturbation theory calculations using the yambo code
International audienceyambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory codes such as quantum-espresso and abinit. yambo's capabilities include the calculation of linear response quantities (both independent-particle and including electron-hole interactions), quasi-particle corrections based on the GW formalism, optical absorption, and other spectroscopic quantities. Here we describe recent developments ranging from the inclusion of important but oft-neglected physical effects such as electron-phonon interactions to the implementation of a real-time propagation scheme for simulating linear and non-linear optical properties. Improvements to numerical algorithms and the user interface are outlined. Particular emphasis is given to the new and efficient parallel structure that makes it possible to exploit modern high performance computing architectures. Finally, we demonstrate the possibility to automate workflows by interfacing with the yambopy and AiiDA software tools
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