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Numerical simulation of the National Ignition Facility (NIF) laser performance and automated control of the laser setup process are crucial to the project's success. These functions will be performed by two closely coupled computer code:…
Functionals are an important research subject in Mathematics and Computer Science as well as a challenge in Information Technologies where the current programming paradigm states that only symbolic computations are possible on higher order…
Quantum computers promise to transform our notions of computation by offering a completely new paradigm. To achieve scalable quantum computation, optimizing compilers and a corresponding software design flow will be essential. We present a…
The quasi-neutral hybrid model with kinetic ions and fluid electrons is a promising approach for bridging the inherent multi-scale nature of many problems in space and laboratory plasmas. Here, a novel, implicit, particle-in-cell based…
Atomistic simulations based on the first-principles of quantum mechanics are reaching unprecedented length scales. This progress is due to the growth in computational power allied with the development of new methodologies that allow the…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
A Monte Carlo code, known as AASI, is developed for simulating energy spectra in alpha spectrometry. The code documented here is a comprehensive package where all the major processes affecting the spectrum are included. A unique feature of…
Commercially available Noisy Intermediate-Scale Quantum (NISQ) devices now make small hybrid quantum-classical experiments practical, but many tools hide configuration or demand ad-hoc scripting. We introduce the Quantum Experiment…
The recent developments in soft computing cannot be complete without noting the contributions of artificial neural machine learning systems that draw inspiration from real cortical tissue or processes that occur in human brain. The…
The complexity of modern cosmic ray observatories and the rich data sets they capture often require a sophisticated software framework to support the simulation of physical processes, detector response, as well as reconstruction and…
aITALC, a new tool for automating loop calculations in high energy physics, is described. The package creates Fortran code for two-fermion scattering processes automatically, starting from the generation and analysis of the Feynman graphs.…
After many years of development of the basic tools, quantum simulation with ultracold atoms has now reached the level of maturity where it can be used to investigate complex quantum processes. Planning of new experiments and upgrading…
We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole states are…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
Atomtronics is an emerging field in quantum technology that promises to realize 'atomic circuit' architectures exploiting ultra-cold atoms manipulated in versatile micro-optical circuits generated by laser fields of different shapes and…
Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of…
The progress of charge manipulation in semiconductor-based nanoscale devices opened up a novel route to realise a flying qubit with a single electron. In the present review, we introduce the concept of these electron flying qubits, discuss…
Variational quantum algorithms (VQA) based on Hamiltonian simulation represent a specialized class of quantum programs well-suited for near-term quantum computing applications due to its modest resource requirements in terms of qubits and…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
Chemical algorithms are statistical algorithms described and represented as chemical reaction networks. They are particularly attractive for traffic shaping and general control of network dynamics; they are analytically tractable, they…