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Integration of electronics-based residential appliances and distributed energy resources in homes is expected to rise with grid decarbonization. These devices may introduce significant harmonics into power networks that need to be closely…
Quantum dots must be tuned precisely to provide a suitable basis for quantum computation. A scalable platform for quantum computing can only be achieved by fully automating the tuning process. One crucial step is to trap the appropriate…
Ion trap technologies have earned significant attention as potential candidates for quantum information processing due to their long decoherence times and precise manipulation of individual qubits, distinguishing them from other candidates…
The optimization of large experiments in fundamental science, such as detectors for subnuclear physics at particle colliders, shares with the optimization of complex systems for industrial or societal applications the common issue of…
Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
Molecules and atomic highly charged ions provide powerful low-energy probes of the fundamental laws of physics: Polar molecules possess internal fields suitable to enhance fundamental symmetry violation by several orders of magnitudes,…
Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…
Atomic systems, ranging from trapped ions to ultracold and Rydberg atoms, offer unprecedented control over both internal and external degrees of freedom at the single-particle level. They are considered among the foremost candidates for…
Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…
Many forms of programmable matter have been proposed for various tasks. We use an abstract model of self-organizing particle systems for programmable matter which could be used for a variety of applications, including smart paint and…
Applications with low data reuse and frequent irregular memory accesses, such as graph or sparse linear algebra workloads, fail to scale well due to memory bottlenecks and poor core utilization. While prior work with prefetching,…
The high-performance scalable parallel algorithm for rigorous calculation of partition function of lattice systems with finite number Ising spins was developed. The parallel calculations run by C++ code with using of Message Passing…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Optimization problems associated with the interaction of linked particles are at the heart of polymer science, protein folding and other important problems in the physical sciences. In this review we explain how to recast these problems as…
Large-scale genomic workflows used in precision medicine can process datasets spanning tens to hundreds of gigabytes per sample, leading to high memory spikes, intensive disk I/O, and task failures due to out-of-memory errors. Simple static…
While the success of density functional theory (DFT) has led to its use in a wide variety of fields such as physics, chemistry, materials science and biochemistry, it has long been recognised that conventional methods are very inefficient…
For the parallel computation of partial differential equations, one key is the grid partitioning. It requires that each process owns the same amount of computations, and also, the partitioning quality should be proper to reduce the…
Modern atomic physics applications in science and technology pose ever higher demands on the precision of computations of properties of atoms and ions. Especially challenging is the modeling of electronic correlations within the…
Hybrid codes are widely used to model ion-scale phenomena in space plasmas. Hybrid codes differ from full particle (PIC) codes in that the electrons are modeled as a fluid that is usually assumed to be massless, while the electric field is…