AiiDA: Automated Interactive Infrastructure and Database for Computational Science

Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts. Notwithstanding this prevalence and impact, it is often still performed using the renaissance model of individual artisans gathered in a workshop, under the guidance of an established practitioner. Great benefits could follow instead from adopting concepts and tools coming from computer science to manage, preserve, and share these computational efforts. We illustrate here our paradigm sustaining such vision, based around the four pillars of Automation, Data, Environment, and Sharing. We then discuss its implementation in the open-source AiiDA platform (http://www.aiida.net), that has been tuned first to the demands of computational materials science. AiiDA's design is based on directed acyclic graphs to track the provenance of data and calculations, and ensure preservation and searchability. Remote computational resources are managed transparently, and automation is coupled with data storage to ensure reproducibility. Last, complex sequences of calculations can be encoded into scientific workflows. We believe that AiiDA's design and its sharing capabilities will encourage the creation of social ecosystems to disseminate codes, data, and scientific workflows.Comment: 30 pages, 7 figure

On the multisimplicial cup product

We define a cup product on the cochain complex of a multisimplicial set, that is compatible with the classical cup product on the cochain complex of the diagonal simplicial set via the Eilenberg-Zilber map. This helps to speed up cochain level computations for multisimplicial complexes.Comment: 17 page

A posteriori metadata from automated provenance tracking: Integration of AiiDA and TCOD

In order to make results of computational scientific research findable, accessible, interoperable and re-usable, it is necessary to decorate them with standardised metadata. However, there are a number of technical and practical challenges that make this process difficult to achieve in practice. Here the implementation of a protocol is presented to tag crystal structures with their computed properties, without the need of human intervention to curate the data. This protocol leverages the capabilities of AiiDA, an open-source platform to manage and automate scientific computational workflows, and TCOD, an open-access database storing computed materials properties using a well-defined and exhaustive ontology. Based on these, the complete procedure to deposit computed data in the TCOD database is automated. All relevant metadata are extracted from the full provenance information that AiiDA tracks and stores automatically while managing the calculations. Such a protocol also enables reproducibility of scientific data in the field of computational materials science. As a proof of concept, the AiiDA-TCOD interface is used to deposit 170 theoretical structures together with their computed properties and their full provenance graphs, consisting in over 4600 AiiDA nodes

Period-n Discrete Time Crystals and Quasicrystals with Ultracold Bosons.

We investigate the out-of-equilibrium properties of a system of interacting bosons in a ring lattice. We present a Floquet driving that induces clockwise (counterclockwise) circulation of the particles among the odd (even) sites of the ring which can be mapped to a fully connected model of clocks of two counterrotating species. The clocklike motion of the particles is at the core of a period-n discrete time crystal where L=2n is the number of lattice sites. In the presence of a "staircaselike" on-site potential, we report the emergence of a second characteristic timescale in addition to the period n-tupling. This new timescale depends on the microscopic parameters of the Hamiltonian and is incommensurate with the Floquet period, underpinning a dynamical phase we call "time quasicrystal." The rich dynamical phase diagram also features a thermal phase and an oscillatory phase, all of which we investigate and characterize. Our simple, yet rich model can be realized with state-of-the-art ultracold atoms experiments.A. P. acknowledges support from the Royal Society. A. N. holds a University Research Fellowship from the Royal Society and acknowledges additional support from the Winton Programme for the Physics of Sustainability

Higher-order and fractional discrete time crystals in clean long-range interacting systems.

Discrete time crystals are periodically driven systems characterized by a response with periodicity nT, with T the period of the drive and n > 1. Typically, n is an integer and bounded from above by the dimension of the local (or single particle) Hilbert space, the most prominent example being spin-1/2 systems with n restricted to 2. Here, we show that a clean spin-1/2 system in the presence of long-range interactions and transverse field can sustain a huge variety of different 'higher-order' discrete time crystals with integer and, surprisingly, even fractional n > 2. We characterize these (arguably prethermal) non-equilibrium phases of matter thoroughly using a combination of exact diagonalization, semiclassical methods, and spin-wave approximations, which enable us to establish their stability in the presence of competing long- and short-range interactions. Remarkably, these phases emerge in a model with continous driving and time-independent interactions, convenient for experimental implementations with ultracold atoms or trapped ions

Prethermal nematic order and staircase heating in a driven frustrated Ising magnet with dipolar interactions

Many-body systems subject to a high-frequency drive can show intriguing thermalization behavior. Prior to heating to a featureless infinite-temperature state, these systems can spend an exponentially long time in prethermal phases characterized by various kinds of order. Here, we uncover the rich non-equilibrium phase diagram of a driven frustrated two-dimensional Ising magnet with competing short-range ferromagnetic and long-range dipolar interactions. We show that the ordered stripe and nematic phases, which appear in equilibrium as a function of temperature, underpin subsequent prethermal phases in a new multi-step heating process en route towards the ultimate heat death. We discuss implications for experiments on ferromagnetic thin films and other driving induced phenomena in frustrated magnets.Comment: 4 pages + 2 figure

The digitalization of sustainability reporting processes: A conceptual framework

Building on the contingency theory, the paper aims to shed light on the contribution provided by technological innovation on sustainability reporting quality. A fuzzy expert system (FES) was developed to evaluate the cumulative effects related to the adoption of digital devices in sustainability reporting practices. The analysis underlined the enabling role covered by Sustainable Enterprise Resources Planning (S-ERP) systems on sustainability reporting processes. In detail, we found that the disclosure of environmental information using technological platforms can lead analysts to a more accurate evaluation

Voluntary disclosure of Sustainable Development Goals in mandatory non-financial reports: The moderating role of cultural dimension

AbstractThe Directive 2014/95/EU represents one of the main innovations introduced by the European Commission to encourage large companies to disclose their contribution to sustainable development. Since its introduction, the Directive 2014/95/EU has put into motion an intense debate about its effectiveness. Academics and policymakers agreed on the need to rethink mandatory non‐financial reporting to enhance the contribution to the 2030 Agenda. In fact, despite a quantitative increase in the overall number of non‐financial reports published yearly in Europe, only a limited number of companies explicitly disclose information about their contribution to the SDGs. In this sense, the disclosure of information about SDGs is driven by factors related to institutional and organizational dynamics. Building on a sample of 873 Public Interest Entities, an empirical analysis was conducted to fill the theoretical gap about the enabling role covered by cultural factors on SDG reporting. The analysis revealed that companies operating in institutional contexts characterized by long‐term orientation and an adequate degree of balance between indulgence and restraints are more oriented to disclose their contributions to the SDGs. Our insights underlined the need to consider cultural dimensions in policymaking and standard‐setting to encourage large companies to voluntarily disclose their contribution to 2030 Agenda

Quantum many-body scars from unstable periodic orbits

Unstable periodic orbits (UPOs) play a key role in the theory of chaos, constituting the "skeleton" of classical chaotic systems and "scarring" the eigenstates of the corresponding quantum system. Recently, nonthermal many-body eigenstates embedded in an otherwise thermal spectrum have been identified as a many-body generalization of quantum scars. The latter, however, are not clearly associated to a chaotic phase space, and the connection between the single- and many-body notions of quantum scars remains therefore incomplete. Here, we find the first quantum many-body scars originating from UPOs of a chaotic phase space. Remarkably, these states verify the eigenstate thermalization hypothesis, and we thus refer to them as thermal quantum many-body scars. While they do not preclude thermalization, their spectral structure featuring approximately equispaced towers of states yields an anomalous oscillatory dynamics preceding thermalization for wavepackets initialized on an UPO. Remarkably, our model hosts both types of scars, thermal and nonthermal, and allows to study the crossover between the two. Our work illustrates the fundamental principle of classical-quantum correspondence in a many-body system, and its limitations.Comment: 15 pages, 8 figure