Related papers: Roadmap on Electronic Structure Codes in the Exasc…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
High performance computing numerical simulations are today one of the more effective instruments to implement and study new theoretical models, and they are mandatory during the preparatory phase and operational phase of any scientific…
During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles…
The era of exascale computing presents both exciting opportunities and unique challenges for quantum mechanical simulations. Although the transition from petaflops to exascale computing has been marked by a steady increase in computational…
Particle accelerators are among the largest, most complex devices. To meet the challenges of increasing energy, intensity, accuracy, compactness, complexity and efficiency, increasingly sophisticated computational tools are required for…
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…
An early-stage version of simulation package ' ELSES' (Extra-Large-Scale Electronic-Structure calculation) is developed for electronic structure and dynamics of large systems, particularly, nm-scale or 10nm-scale systems (www.elses.jp).…
Integrated circuits and electronic systems, as well as design technologies, are evolving at a great rate -- both quantitatively and qualitatively. Major developments include new interconnects and switching devices with atomic-scale…
This article is composed of two parts; In the first part (Sec. 1), the ultra-large-scale electronic structure theory is reviewed for (i) its fundamental numerical algorithm and (ii) its role in nano-material science. The second part (Sec.…
This article reviews recent developments in multiresolution analysis which make it a powerful tool for the systematic treatment of the multiple length-scales inherent in the electronic structure of matter. Although the article focuses on…
The complexity of biological systems and processes, spanning molecular to macroscopic scales, necessitates the use of multiscale simulations to get a comprehensive understanding. Quantum mechanics/molecular mechanics (QM/MM) molecular…
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic, i.e., regardless of how modular its internal structure may…
The architecture of Exascale computing facilities, which involves millions of heterogeneous processing units, will deeply impact on scientific applications. Future astrophysical HPC applications must be designed to make such computing…
Electronic structure simulation (ESS) has been used for decades to provide quantitative scientific insights on an atomistic scale, enabling advances in chemistry, biology, and materials science, among other disciplines. Following standard…
In recent years, the rise of deep learning and automation requirements in the software industry has elevated Intelligent Software Engineering to new heights. The number of approaches and applications in code understanding is growing, with…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
Large, complex, multi-scale, multi-physics simulation codes, running on high performance com-puting (HPC) platforms, have become essential to advancing science and engineering. These codes simulate multi-scale, multi-physics phenomena with…
Linear scaling methods, or O(N) methods, have computational and memory requirements which scale linearly with the number of atoms in the system, N, in contrast to standard approaches which scale with the cube of the number of atoms. These…
High Performance Computing (HPC) based simulations are crucial in Astrophysics and Cosmology (A&C), helping scientists investigate and understand complex astrophysical phenomena. Taking advantage of exascale computing capabilities is…