Related papers: Roadmap on Electronic Structure Codes in the Exasc…
Efficient exploitation of exascale architectures requires rethinking of the numerical algorithms used in many large-scale applications. These architectures favor algorithms that expose ultra fine-grain parallelism and maximize the ratio of…
The great promise of quantum computers comes with the dual challenges of building them and finding their useful applications. We argue that these two challenges should be considered together, by co-designing full-stack quantum computer…
Numerical simulations have played a vital role in the design of modern combustion systems. Over the last two decades, the focus of research has been on the development of the large eddy simulation (LES) approach, which leveraged the vast…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
The increasing demands of sustainable energy, electronics, and biomedical applications call for next-generation functional materials with unprecedented properties. Of particular interest are emerging materials that display exceptional…
Undergraduate programs in science and engineering include at least one course in basic programming, but seldom presented in a contextualized format, where computing is a tool for thinking and learning in the discipline. We have created a…
Design of next generation computer systems should be supported by simulation infrastructure that must achieve a few contradictory goals such as fast execution time, high accuracy, and enough flexibility to allow comparison between large…
The growing energy demands of computational systems necessitate a fundamental shift from performance-centric design to one that treats energy consumption as one of the primary design considerations. Current approaches treat energy…
The 10-nm-scale structure in silicon cleavage is studied by the quantum mechanical calculations for large-scale electronic structure. The cleavage process on the order of 10 ps shows surface reconstruction and step formation. These…
We discuss the state of art of Lattice Boltzmann (LB) computing, with special focus on prospective LB schemes capable of meeting the forthcoming Exascale challenge. After reviewing the basic notions of LB computing, we discuss current…
Despite numerous advances in the field and a seemingly ever-increasing amount of investment, we are still some years away from seeing a production quantum computer in action. However, it is possible to make some educated guesses about the…
Software architecture is receiving increasingly attention as a critical design level for software systems. As software architecture design resources (in the form of architectural specifications) are going to be accumulated, the development…
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…
Our world is changing fast. On one hand, technological developments provide us with new and powerful electronics devices on almost a weekly basis. On the other hand, the end-user of these electronics is now rarely required to actually…
Background. In the realm of software engineering, there are widely accepted guidelines for reporting and creating laboratory packages. Unfortunately, the landscape differs considerably in the emerging field of quantum computing. To the best…
Increasingly, courses on Empirical Software Engineering research methods are being offered in higher education institutes across the world, mostly at the M.Sc. and Ph.D. levels. While the need for such courses is evident and in line with…
The analysis of source code through machine learning techniques is an increasingly explored research topic aiming at increasing smartness in the software toolchain to exploit modern architectures in the best possible way. In the case of…
Simulations of large-scale structure in the universe have played a vital role in observational cosmology since 1980's in particular. Their important role will definitely continue to be true in the 21st century. Rather the requirements for…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…