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An extremely scalable linear-algebraic algorithm was developed for quantum material simulation (electronic state calculation) with 10$^8$ atoms or 100-nm-scale materials. The mathematical foundation is generalized shifted linear equations…
As compute power increases with time, more involved and larger simulations become possible. However, it gets increasingly difficult to efficiently use the provided computational resources. Especially in particle-based simulations with a…
The Atom portal, udel.edu/atom, provides the scientific community with easily accessible high-quality data about properties of atoms and ions, such as energies, transition matrix elements, transition rates, radiative lifetimes, branching…
ScaleLat (Scale Lattice) is a computer program written in C for performing the atomic structure analysis of multi-phase system or high entropy alloys (HEAs). The program implements an atomic cluster extraction algorithm to obtain all…
Furthering our understanding of many of today's interesting problems in plasma physics---including plasma based acceleration and magnetic reconnection with pair production due to quantum electrodynamic effects---requires large-scale kinetic…
In the wake of the intense effort made for the experimental CILEX project, numerical simulation cam- paigns have been carried out in order to finalize the design of the facility and to identify optimal laser and plasma parameters. These…
Modern applications of atomic physics, including the determination of frequency standards, and the analysis of astrophysical spectra, require prediction of atomic properties with exquisite accuracy. For complex atomic systems,…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
The complexities of today's materials simulations demand computer codes which are both powerful and highly flexible. A researcher should be able to readily choose different geometries, different materials and different algorithms without…
Quantum error correction is an important building block for reliable quantum information processing. A challenging hurdle in the theory of quantum error correction is that it is significantly more difficult to design error-correcting codes…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
Quantum error correction is widely believed to be essential for large-scale quantum computation, but the required qubit overhead remains a central challenge. Quantum low-density parity-check codes can substantially reduce this overhead…
One of the greatest efforts of computational scientists is to translate the mathematical model describing a class of physical phenomena into large and complex codes. Many of these codes face the difficulty of implementing the mathematical…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
The analysis and modelling of a range of plasmas (for example: astrophysical, laser-produced and fusion), require atomic data for a number of parameters, such as energy levels, radiative rates and electron impact excitation rates, or…
For the reliable analysis and modelling of astrophysical, laser-produced and fusion plasmas, atomic data are required for a number of parameters, including energy levels, radiative rates and electron impact excitation rates. Such data are…
While load balancing in distributed-memory computing has been well-studied, we present an innovative approach to this problem: a unified, reduced-order model that combines three key components to describe "work" in a distributed system:…
Atomic ensembles, comprising clouds of atoms addressed by laser fields, provide an attractive system for both the storage of quantum information, and the coherent conversion of quantum information between atomic and optical degrees of…
Power awareness is fast becoming immensely important in computing, ranging from the traditional High Performance Computing applications, to the new generation of data centric workloads. In this work we describe our efforts towards a power…