Related papers: Electromagnetic modeling of large-scale high-tempe…
In High Energy Physics (HEP), analysis metadata comes in many forms -- from theoretical cross-sections, to calibration corrections, to details about file processing. Correctly applying metadata is a crucial and often time-consuming step in…
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
The magnetic properties of the diluted magnetic semiconductors (DMS) (Ga, Mn)As and (Ga, Mn)N are investigated by means of an effective Heisenberg model, whose exchange parameters are obtained from first-principle calculations. The…
Since their discovery around a century ago, the structure and chemistry of the multi-functional half-Heusler semiconductors have been studied extensively as three component systems. The elemental groups constituting these ternary compounds…
Computer-based modelling and simulation have become useful tools to facilitate humans to understand systems in different domains, such as physics, astrophysics, chemistry, biology, economics, engineering and social science. A complex system…
In recent years, domain-specific accelerators (DSAs) have gained popularity for applications such as deep learning and autonomous driving. To facilitate DSA designs, programmers use high-level synthesis (HLS) to compile a high-level…
Deep eutectic solvents (DESs) have gained attention in recent years as attractive alternatives to traditional solvents. There is a growing number of publications dealing with the thermodynamic modeling of DESs highlighting the importance of…
We propose an unified algebraic approach for static condensation and hybridization, two popular techniques in finite element discretizations. The algebraic approach is supported by the construction of scalable solvers for problems involving…
Accurate forecasting of multivariate time series data remains a formidable challenge, particularly due to the growing complexity of temporal dependencies in real-world scenarios. While neural network-based models have achieved notable…
Modern ion accelerators and ion implantation systems need very short, highly versatile, Low Energy Beam Transport (LEBT) systems. The need for reliable and continuous operation requires LEBT designs to be simple and robust. The energy…
High Entropy Alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. Great emphasis is placed on identifying HEAs that form a homogeneous solid-solution, but the design of such…
The recent discoveries of many metal superhydrides provide a new route to room-temperature superconductors. However, their stability and structure trends and the large chemical driving force needed to dissociate H2 molecules and form H…
In a recent paper we have suggested that the finite temperature density matrix can be computed efficiently by a combination of polynomial expansion and iterative inversion techniques. We present here significant improvements over this…
A computer simulation has to be fast to be helpful, if it is employed to study the behavior of a multicomponent dynamic system. This paper discusses modeling concepts and algorithmic techniques useful for creating such fast simulations.…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
We present a formalism for coupling a density functional theory-based quantum simulation to a classical simulation for the treatment of simple metallic systems. The formalism is applicable to multiscale simulations in which the part of the…
Hamiltonian formulations of lattice field theories provide access to real-time dynamics, but their simulation is difficult to implement efficiently. Trotter-Suzuki decompositions are at the center of time evolution computation, either on…
We formulate a new method of performing high-temperature series expansions for the spin-half Heisenberg model or, more generally, for SU($n$) Heisenberg model with arbitrary $n$. The new method is a novel extension of the well-established…
Dynamic mode decomposition (DMD) has become a powerful data-driven method for analyzing the spatiotemporal dynamics of complex, high-dimensional systems. However, conventional DMD methods are limited to matrix-based formulations, which…