Related papers: SPARC: Simulation Package for Ab-initio Real-space…
The quantum simulation of real molecules and materials is one of the most highly anticipated applications of quantum computing. Algorithms for simulating electronic structure using a first-quantized plane wave representation are especially…
The adaptive spectral Koopman (ASK) method was introduced to numerically solve autonomous dynamical systems that lay the foundation of numerous applications across different fields in science and engineering. Although ASK achieves high…
Estimating simulation-ready scenes from real-world observations is crucial for downstream planning and policy learning tasks. Regretfully, existing methods struggle in cluttered environments, often exhibiting prohibitive computational cost,…
Nonstationary Gaussian process models can capture complex spatially varying dependence structures in spatial datasets. However, the large number of observations in modern datasets makes fitting such models computationally intractable with…
In the "post-Moore era", the growing challenges in traditional computing have driven renewed interest in analog computing, leading to various proposals for the development of general-purpose analog computing (GPAC) systems. In this work, we…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
We introduce a new approach to density functional theory based on kinetic theory, showing that the Kohn-Sham equations can be derived as a macroscopic limit of a suitable Boltzmann kinetic equation in the limit of small mean free path…
High-performance, multi-core processors are the key to accelerating workloads in several application domains. To continue to scale performance at the limit of Moore's Law and Dennard scaling, software and hardware designers have turned to…
Finite element method applications are a common approach to simulate a handful of phenomena but can take a lot of computing power, causing elevated waiting time to produce precise results. The radiofrequency ablation finite element method…
In a previous paper it was shown that a machine learning regression problem can be solved within the framework of random function theory, with the optimal kernel analytically derived from symmetry and indifference principles and coinciding…
Particle acceleration in collisionless plasma systems is a central question in astroplasma and astroparticle physics. The structure of the acceleration regions, electron-ion energy equilibration, preacceleration of particles at shocks to…
We present the results from a two-day study in which we discussed various implementations of Smooth Particle Hydrodynamics (SPH), one of the leading methods used across a variety of areas of large-scale astrophysical simulations. In…
Cosmic-ray acceleration processes in astrophysical plasmas are often investigated with fully-kinetic or hybrid kinetic numerical simulations, which enable us to describe a detailed microphysics of particle energization mechanisms. Tracing…
Quantum-based molecular dynamics (QMD) is a highly accurate and transferable method for material science simulations. However, the time scales and system sizes accessible to QMD are typically limited to picoseconds and a few hundred atoms.…
The problem of successfully simulating ionic fluids at low temperature and low density states is well known in the simulation literature: using conventional methods, the system is not able to equilibrate rapidly due to the presence of…
In order to perform automated calculations of defect and dopant properties in semiconductors and insulators, we developed a software package, Defect and Dopant ab-initio Simulation Package (DASP), which is composed of four modules for…
We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlation functional, norm-conserving pseudopotential in the…
We propose the use of sparse grids to accelerate particle-in-cell (PIC) schemes. By using the so-called `combination technique' from the sparse grids literature, we are able to dramatically increase the size of the spatial cells in…
Absorption and emission spectra of plasmas with multicharged-ions contain transition arrays with a huge number of coalescent electric-dipole (E1) lines, which are well suited for treatment by the unresolved transition array and derivative…
We combine classical heuristics with partial shadow tomography to enable efficient protocols for extracting information from correlated ab initio electronic systems encoded on quantum devices. By proposing the use of a correlation energy…