Extending scientific computing system with structural quantum programming capabilities

We present a basic high-level structures used for developing quantum programming languages. The presented structures are commonly used in many existing quantum programming languages and we use quantum pseudo-code based on QCL quantum programming language to describe them. We also present the implementation of introduced structures in GNU Octave language for scientific computing. Procedures used in the implementation are available as a package quantum-octave, providing a library of functions, which facilitates the simulation of quantum computing. This package allows also to incorporate high-level programming concepts into the simulation in GNU Octave and Matlab. As such it connects features unique for high-level quantum programming languages, with the full palette of efficient computational routines commonly available in modern scientific computing systems. To present the major features of the described package we provide the implementation of selected quantum algorithms. We also show how quantum errors can be taken into account during the simulation of quantum algorithms using quantum-octave package. This is possible thanks to the ability to operate on density matrices

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.Comment: 36 pages, 5 figures, resubmitted to J.Phys.: Condens. Matte

Chiminey: Reliable Computing and Data Management Platform in the Cloud

The enabling of scientific experiments that are embarrassingly parallel, long running and data-intensive into a cloud-based execution environment is a desirable, though complex undertaking for many researchers. The management of such virtual environments is cumbersome and not necessarily within the core skill set for scientists and engineers. We present here Chiminey, a software platform that enables researchers to (i) run applications on both traditional high-performance computing and cloud-based computing infrastructures, (ii) handle failure during execution, (iii) curate and visualise execution outputs, (iv) share such data with collaborators or the public, and (v) search for publicly available data.Comment: Preprint, ICSE 201

Improvements to the APBS biomolecular solvation software suite

The Adaptive Poisson-Boltzmann Solver (APBS) software was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that has provided impact in the study of a broad range of chemical, biological, and biomedical applications. APBS addresses three key technology challenges for understanding solvation and electrostatics in biomedical applications: accurate and efficient models for biomolecular solvation and electrostatics, robust and scalable software for applying those theories to biomolecular systems, and mechanisms for sharing and analyzing biomolecular electrostatics data in the scientific community. To address new research applications and advancing computational capabilities, we have continually updated APBS and its suite of accompanying software since its release in 2001. In this manuscript, we discuss the models and capabilities that have recently been implemented within the APBS software package including: a Poisson-Boltzmann analytical and a semi-analytical solver, an optimized boundary element solver, a geometry-based geometric flow solvation model, a graph theory based algorithm for determining p$K_a$ values, and an improved web-based visualization tool for viewing electrostatics

Robust Computer Algebra, Theorem Proving, and Oracle AI

In the context of superintelligent AI systems, the term "oracle" has two meanings. One refers to modular systems queried for domain-specific tasks. Another usage, referring to a class of systems which may be useful for addressing the value alignment and AI control problems, is a superintelligent AI system that only answers questions. The aim of this manuscript is to survey contemporary research problems related to oracles which align with long-term research goals of AI safety. We examine existing question answering systems and argue that their high degree of architectural heterogeneity makes them poor candidates for rigorous analysis as oracles. On the other hand, we identify computer algebra systems (CASs) as being primitive examples of domain-specific oracles for mathematics and argue that efforts to integrate computer algebra systems with theorem provers, systems which have largely been developed independent of one another, provide a concrete set of problems related to the notion of provable safety that has emerged in the AI safety community. We review approaches to interfacing CASs with theorem provers, describe well-defined architectural deficiencies that have been identified with CASs, and suggest possible lines of research and practical software projects for scientists interested in AI safety.Comment: 15 pages, 3 figure

A review of High Performance Computing foundations for scientists

The increase of existing computational capabilities has made simulation emerge as a third discipline of Science, lying midway between experimental and purely theoretical branches [1, 2]. Simulation enables the evaluation of quantities which otherwise would not be accessible, helps to improve experiments and provides new insights on systems which are analysed [3-6]. Knowing the fundamentals of computation can be very useful for scientists, for it can help them to improve the performance of their theoretical models and simulations. This review includes some technical essentials that can be useful to this end, and it is devised as a complement for researchers whose education is focused on scientific issues and not on technological respects. In this document we attempt to discuss the fundamentals of High Performance Computing (HPC) [7] in a way which is easy to understand without much previous background. We sketch the way standard computers and supercomputers work, as well as discuss distributed computing and discuss essential aspects to take into account when running scientific calculations in computers.Comment: 33 page