Related papers: Roadmap on Electronic Structure Codes in the Exasc…
Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural…
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to…
Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical…
The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of…
As quantum computers advance, the complexity of the software they can execute increases as well. To ensure this software is efficient, maintainable, reusable, and cost-effective -key qualities of any industry-grade software-mature software…
Turning the current experimental plasma accelerator state-of-the-art from a promising technology into mainstream scientific tools depends critically on high-performance, high-fidelity modeling of complex processes that develop over a wide…
Fundamental theories and practical methods for large-scale electronic structure calculations are given, in which the computational cost is proportional to the system size. Accuracy controlling methods for microscopic freedoms are focused on…
Supercomputers become faster as hardware and software technologies continue to evolve. Current supercomputers are capable of 1015 floating point operations per second (FLOPS) that called Petascale system. The High Performance Computer (HPC)…
Even if Moore's Law continues to hold, it will take about 250 years to fill the performance gap between present-day computer and the ultimate computer determined from the laws of physics alone. Information processing technology in the…
Simulations of biomolecules have enormous potential to inform our understanding of biology but require extremely demanding calculations. For over twenty years, the Folding@home distributed computing project has pioneered a massively…
Developing and redesigning astrophysical, cosmological, and space plasma numerical codes for existing and next-generation accelerators is critical for enabling large-scale simulations. To address these challenges, the SPACE Center of…
Due to recent advances - compute, data, models - the role of learning in autonomous systems has expanded significantly, rendering new applications possible for the first time. While some of the most significant benefits are obtained in the…
One of the outstanding challenges in contemporary science and technology is building a quantum computer that is useful in applications. By starting from an estimate of the algorithm success rate, we can explicitly connect gate fidelity to…
Structural biology aims at characterizing the structural and dynamic properties of biological macromolecules at atomic details. Gaining insight into three dimensional structures of biomolecules and their interactions is critical for…
Modern software engineering of electronic structure codes has seen a paradigm shift from monolithic workflows towards object-based modularity. Software objectivity allows for greater flexibility in the application of electronic structure…
Computational studies of basic models of strongly-correlated electron systems can provide guidance in the search for new materials as well as insight into the physical mechanisms responsible for their properties. Here, we illustrate this by…
This paper presents considerations towards an information and control architecture for future electric energy systems driven by massive changes resulting from the societal goals of decarbonization and electrification. This paper describes…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Embedded computing systems are pervasive in our everyday lives, imparting digital intelligence to a variety of electronic platforms used in our vehicles, smart appliances, wearables, mobile devices, and computers. The need to train the next…
The article is devoted to the discussion of the high-throughput approach to band structures calculations. We present scientific and computational challenges as well as solutions relying on the developed framework (Automatic Flow,…