Related papers: Roadmap on Electronic Structure Codes in the Exasc…
Scientific computation is a discipline that combines numerical analysis, physical understanding, algorithm development, and structured programming. Several yottacycles per year on the world's largest computers are spent simulating problems…
Data-driven methodologies for designing new materials are developing apace, yet advances for organic crystals have been infrequent. For organic crystals, the need to predict solid-state electronic properties from molecular structure alone…
A myriad of phenomena in materials science and chemistry rely on quantum-level simulations of the electronic structure in matter. While moving to larger length and time scales has been a pressing issue for decades, such large-scale…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
Code search is a core software engineering task. Effective code search tools can help developers substantially improve their software development efficiency and effectiveness. In recent years, many code search studies have leveraged…
Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…
As we move towards the exascale era, the new architectures must be capable of running the massive computational problems efficiently. Scientists and researchers are continuously investing in tuning the performance of extreme-scale…
As superconducting processors scale, understanding how physical layout shapes qubit interactions is essential for architectural reliability. Existing methods offer limited insight into how electromagnetic design choices translate into…
Modern electronic systems become evermore complex, yet remain modular, with integrated circuits (ICs) acting as versatile hardware components at their heart. Electronic design automation (EDA) for ICs has focused traditionally on power,…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
The increasing demand for data storage has prompted the exploration of new techniques, with molecular data storage being a promising alternative. In this work, we develop coding schemes for a new storage paradigm that can be represented as…
The concept of spatial coupling is among the most significant breakthroughs in coding theory over the past decade. The excellent waterfall and error floor performance of spatially coupled codes has positioned them as promising coding…
Methods exhibiting linear scaling with respect to the size of the system, so called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms…
Computing plays an essential role in all aspects of high energy physics. As computational technology evolves rapidly in new directions, and data throughput and volume continue to follow a steep trend-line, it is important for the HEP…
While many good textbooks are available on Protein Structure, Molecular Simulations, Thermodynamics and Bioinformatics methods in general, there is no good introductory level book for the field of Structural Bioinformatics. This book aims…
Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…
Computing systems have undergone several inflexion points - while Moore's law guided the semiconductor industry to cram more and more transistors and logic into the same volume, the limits of instruction-level parallelism (ILP) and the end…
Electronic exams (e-exams) have the potential to substantially reduce the effort required for conducting an exam through automation. Yet, care must be taken to sacrifice neither task complexity nor constructive alignment nor grading…
Electronic circular dichroism (ECD) spectroscopy captures the chiroptical response of molecules, enabling absolute configuration assignment that is vital for enantioselective synthesis and drug design. The practical use of ECD spectra in…