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Quantum computing provides computational advantages in various domains. To benefit from these advantages complex hybrid quantum applications must be built, which comprise both quantum and classical programs. Engineering these applications…
To solve hard problems, AI relies on a variety of disciplines such as logic, probabilistic reasoning, machine learning and mathematical programming. Although it is widely accepted that solving real-world problems requires an integration…
A cardinal obstacle to performing quantum-mechanical simulations of strongly-correlated matter is that, with the theoretical tools presently available, sufficiently-accurate computations are often too expensive to be ever feasible. Here we…
Developing robust representations of chemical structures that enable models to learn topological inductive biases is challenging. In this manuscript, we present a representation of atomistic systems. We begin by proving that our…
Unit testing is crucial in software engineering for ensuring quality. However, it's not widely used in parallel and high-performance computing software, particularly scientific applications, due to their smaller, diverse user base and…
This paper is about partitioning in parallel and distributed simulation. That means decomposing the simulation model into a numberof components and to properly allocate them on the execution units. An adaptive solution based on…
The implicit theory that a simulation represents is precisely not in the individual choices but rather in the 'envelope' of possible trajectories - what is important is the shape of the whole envelope. Typically a huge amount of computation…
By putting together an abstract view on quantum mechanics and a quantum-optics picture of the interactions of an atom with light, we develop a corresponding set of C++ classes that set up the numerical analysis of an atom with an arbitrary…
We study the problem of compilation of quantum algorithms into optimized physical-level circuits executable in a quantum information processing (QIP) experiment based on trapped atomic ions. We report a complete strategy: starting with an…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
One of the core research questions in the theory of quantum computing is to find out to what precise extent the classical simulation of a noisy quantum circuits is possible and where potential quantum advantages can set in. In this work, we…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
Complex system simulation has been playing an irreplaceable role in understanding, predicting, and controlling diverse complex systems. In the past few decades, the multi-scale simulation technique has drawn increasing attention for its…
We propose a novel model- and feature-based approach to development of vehicle software systems, where the end architecture is not explicitly defined. Instead, it emerges from an iterative process of search and optimization given certain…
PLUMED-GUI is an interactive environment to develop and test complex PLUMED scripts within the Visual Molecular Dynamics (VMD) environment. Computational biophysicists can take advantage of both PLUMED's rich syntax to define collective…
The material in this note is used as an introduction to distributed algorithms in a four year course on software and automatic control system in the computer technology department of the Komsomolsk-on-Amur state technical university. All…
An implementation of the electromagnetic Particle in Cell loop in the code Smilei using task programming is presented. Through OpenMP, the macro-particles operations are formulated in terms of tasks. This formulation allows asynchronous…
The multi-pumping resource sharing technique can overcome the limitations commonly found in single-clocked FPGA designs by allowing hardware components to operate at a higher clock frequency than the surrounding system. However, this…
Computer models are widely used to study complex real world physical systems. However, there are major limitations to their direct use including: their complex structure; large numbers of inputs and outputs; and long evaluation times.…
Constructing first-principles models is usually a challenging and time-consuming task due to the complexity of the real-life processes. On the other hand, data-driven modeling, and in particular neural network models often suffer from…