Related papers: Roadmap on Electronic Structure Codes in the Exasc…
Computational and data-enabled science and engineering are revolutionizing advances throughout science and society, at all scales of computing. For example, teams in the U.S. DOE Exascale Computing Project have been tackling new frontiers…
Characterizing structural and dynamic properties of proteins and large macromolecular assemblies is crucial to understand the molecular mechanisms underlying biological functions. In the field of Structural Biology, no single method…
We report on scaling and timing tests of the SIESTA electronic structure code for ab initio molecular dynamics simulations using density-functional theory. The tests are performed on six large-scale supercomputers belonging to the PRACE…
Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and…
Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working directly in real space where the different fields are discretized…
This work is based on the seminar titled ``Resiliency in Numerical Algorithm Design for Extreme Scale Simulations'' held March 1-6, 2020 at Schloss Dagstuhl, that was attended by all the authors. Naive versions of conventional resilience…
This paper presents the overview of the current trends of Big data against the computing scenario from different aspects. Some of the important aspect includes the Exascale, the computing power and the kind of applications which offer the…
An indispensable part of our lives, computing has also become essential to industries and governments. Steady improvements in computer hardware have been supported by periodic doubling of transistor densities in integrated circuits over the…
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…
We present exa-AMD, an open-source, high-performance framework designed for accelerated materials discovery on modern supercomputers. exa-AMD overcomes key computational bottlenecks in large-scale structure prediction through task-based…
Simulating physical systems is a core component of scientific computing, encompassing a wide range of physical domains and applications. Recently, there has been a surge in data-driven methods to complement traditional numerical simulations…
A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of…
The amount of digital data is rapidly growing. There is an increasing use of a wide range of computer systems, from mobile devices to large-scale data centers, and important for reliable operation of all computer systems is mitigating the…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…
Machine learning (ML) models for electronic structure typically rely on large datasets generated by computationally expensive Kohn-Sham density functional theory calculations, as it is not known a priori which portions of the data are…
The tools used to engineer something are just as important as the thing that is actually being engineered. In fact, in many cases, the tools can indeed determine what is engineerable. In fusion and fission1 energy engineering, software has…
The roadmap is organized into several thematic sections, outlining current computing challenges, discussing the neuromorphic computing approach, analyzing mature and currently utilized technologies, providing an overview of emerging…
Proposed quantum advantage in electronic structure has so far required significant fine-tuning to find problems where classical heuristics fail. We describe how to obtain robust quantum speedups for correlated electronic structure and…
Quantum computing, leveraging quantum phenomena like superposition and entanglement, is emerging as a transformative force in computing technology, promising unparalleled computational speed and efficiency crucial for engineering…
This paper tries to throw light in the usage of data structures in the field of information retrieval. Information retrieval is an area of study which is gaining momentum as the need and urge for sharing and exploring information is growing…