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Many scientific-software projects test their codes inadequately, or not at all. Despite its well-known benefits, adopting routine testing is often not easy. Development teams may have doubts about establishing effective test procedures,…
Background and Objective: Hemodynamic analysis of blood flow through arteries and veins is critical for diagnosing cardiovascular diseases, such as aneurysms and stenoses, and for investigating cardiovascular parameters, such as turbulence…
We present our implementation autoCAS for fully automated multi-configurational calculations, which we also make available free of charge on our webpages. The graphical user interface of autoCAS connects a general electronic structure…
Workflow scheduling is a long-studied problem in parallel and distributed computing (PDC), aiming to efficiently utilize compute resources to meet user's service requirements. Recently proposed scheduling methods leverage the low response…
Field-Programmable Gate Arrays (FPGAs) are widely used in the central signal processing design of the Square Kilometre Array (SKA) as acceleration hardware. The frequency domain acceleration search (FDAS) module is an important part of the…
Two-dimensional spectroscopy (2DS) is a powerful ultrafast technique for probing electronic and vibrational dynamics in complex microscopic systems. Extracting detailed information on system dynamics and system-bath interactions from 2DS…
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…
Virtual reality simulation has become a popular approach for training and assessing medical students. It offers diverse scenarios, realistic visuals, and quantitative performance metrics for objective evaluation. However, creating these…
Quantum mechanics based ab-initio molecular dynamics (MD) simulation schemes offer an accurate and direct means to monitor the time-evolution of materials. Nevertheless, the expensive and repetitive energy and force computations required in…
Designing metal-organic frameworks (MOFs) with novel chemistries is a longstanding challenge due to their large combinatorial space and complex 3D arrangements of the building blocks. While recent deep generative models have enabled…
Molecular dynamics (MD) simulations allow the exploration of the phase space of biopolymers through the integration of equations of motion of their constituent atoms. The analysis of MD trajectories often relies on the choice of collective…
Due to the transformation of the power system, the effective use of flexibility from the distribution system (DS) is becoming crucial for efficient network management. Leveraging this flexibility requires interoperability among…
The MAterials Simulation Toolkit (MAST) is a workflow manager and post-processing tool for ab initio defect and diffusion workflows. MAST codifies research knowledge and best practices for such workflows, and allows for the generation and…
Recent advances in computing hardware and modeling software have given rise to new applications for numerical optimization. These new applications occasionally uncover bottlenecks in existing optimization algorithms and necessitate further…
The metadata service (MDS) sits on the critical path for distributed file system (DFS) operations, and therefore it is key to the overall performance of a large-scale DFS. Common "serverful" MDS architectures, such as a single server or…
Quantum computers promise to solve several categories of problems faster than classical computers ever could. Current research mostly focuses on qubits, i.e., systems where the unit of information can assume only two levels. However, the…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
Virtual testing of automated driving systems (ADS) has become an essential part of testing procedures for all automation levels. As ADS from automation level 3 and up are very complex, virtual testing for such systems is inevitable. The…
Machine learning (ML) applications become increasingly common in many domains. ML systems to execute these workloads include numerical computing frameworks and libraries, ML algorithm libraries, and specialized systems for deep neural…
Amorphous molecular solids offer a promising alternative to inorganic semiconductors, owing to their mechanical flexibility and solution processability. The packing structure of these materials plays a crucial role in determining their…