相关论文: The Interoperability Challenge in DFT Workflows Ac…
Introducing electric fields into density functional theory (DFT) calculations is essential for understanding electrochemical processes, interfacial phenomena, and the behavior of materials under applied bias. However, applying user-defined…
In large distributed systems, failures are a daily event occurring frequently, especially with growing numbers of computation tasks and locations on which they are deployed. The advantage of representing an application with a workflow is…
Task based parallel programming has shown competitive outcomes in many aspects of parallel programming such as efficiency, performance, productivity and scalability. Different approaches are used by different software development frameworks…
Two-dimensional (2D) binary transition-metal chalcogenides (TMCs) like molybdenum disulfide exhibits excellent properties as materials for light adsorption devices. Alloying binary TMCs can form 2D compositionally complex TMC alloys…
A common workflow in science and engineering is to (i) setup and deploy large experiments with tasks comprising an application and multiple parameter values; (ii) generate intermediate results; (iii) analyze them; and (iv) reprioritize the…
Computational Workflows are widely used in data analysis, enabling innovation and decision-making. In many domains (bioinformatics, image analysis, & radio astronomy) the analysis components are numerous and written in multiple different…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
The development of software applications using multiple programming languages has increased in recent years, as it allows the selection of the most suitable language and runtime for each component of the system and the integration of…
We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for…
Density functional theory (DFT) offers an exceptional balance between accuracy and efficiency, but practical density functional approximations face an unavoidable trade-off among simplicity, accuracy, and transferability. A systematic…
Heterogeneous computing platforms consisting of general purpose processors (GPPs) and graphics processing units (GPUs) have become commonplace in personal mobile devices and embedded systems. For years, programming of these platforms was…
We present a simulation workflow for efficient investigations of the interplay between 3D lithium-ion electrode microstructures and electrochemical performance, with emphasis on lithium plating. Our approach addresses several challenges.…
Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density…
The widely-used Kohn-Sham implementation of density functional theory (DFT) maps a system of interacting electrons onto an auxiliary non-interacting one and is presumably inaccurate for strongly correlated materials. We present a concrete…
Power flow (PF) calculations are the backbone of real-time grid operations, across workflows such as contingency analysis (where repeated PF evaluations assess grid security under outages) and topology optimization (which involves PF-based…
The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach…
Numerous industrial thermal processes and fluid processes can be described by distributed parameter systems (DPSs), wherein many process parameters and variables vary in space and time. Early internal abnormalities in the DPS may develop…
Patent prior-art retrieval becomes especially challenging when relevant disclosures cross technological boundaries. Existing benchmarks lack explicit domain partitions, making it difficult to assess how retrieval systems cope with such…
The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact…
Heterogeneous computing is widely used at all levels of computing from data center to edge due to its power/performance characteristics. However, heterogeneity presents challenges. Interoperability---the management of workloads across…