Related papers: Petascale computations for Large-scale Atomic and …
Many standard structural quantities, such as order parameters and correlation functions, exist for common condensed matter systems, such as spherical and rod-like particles. However, these structural quantities are often insufficient for…
We describe a quantum information architecture consisting of a hybrid array of optically-trapped molecules and atoms. This design leverages the large transition dipole moments of Rydberg atoms to mediate fast, high-fidelity gates between…
We consider three recent large-scale calculations for the radiative and electron-impact excitation data of N IV, carried out with different methods and codes. The scattering calculations employed the relativistic Dirac $R$-matrix (DARC)…
We present the Tucker tensor DFT (TTDFT) code which uses a tensor-structured algorithm with graphic processing unit (GPU) acceleration for conducting ground-state DFT calculations on large-scale systems. The Tucker tensor DFT algorithm uses…
Finding the number of triangles in a network is an important problem in the analysis of complex networks. The number of triangles also has important applications in data mining. Existing distributed memory parallel algorithms for counting…
Dark current and multiple electron impacts (multipacting), as for example observed in radio frequency (RF) structures of accelerators, are usually harmful to the equipment and the beam quality. These effects need to be suppressed to…
Diagonalization of a large matrix is the computational bottleneck in many applications such as electronic structure calculations. We show that a speedup of over 30% can be achieved by exploiting 32-bit floating point operations, while…
A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic…
In this article we present a new formulation and an associated algorithm for the simultaneous numerical simulation of multiple condensed phase explosives in direct contact with each other, which may also be confined by (or interacting with…
We discuss the scalable parallel solution of the Poisson equation within a Particle-In-Cell (PIC) code for the simulation of electron beams in particle accelerators of irregular shape. The problem is discretized by Finite Differences.…
Designing problems using matrices is very important in Computer Science. Fields like graph computer, graphs theory, and machine learning use matrices very often to solve their own problems. The most often matrix operation is the…
A review of a renewed effort to recalculate astrophysical opacities using the R-Matrix method is presented. The computational methods and new extensions are described. Resulting enhancements found in test calculations under stellar interior…
Discrete Collision Detection (DCD) is a fundamental task in several domains including particle-based physics simulations. Efficient DCD uses indexing structures such as Bounding Volume Hierarchy (BVH), but accelerating irregular BVH…
As an important application of spatial databases in pathology imaging analysis, cross-comparing the spatial boundaries of a huge amount of segmented micro-anatomic objects demands extremely data- and compute-intensive operations, requiring…
In this work I present a technique of construction and fast evaluation of a family of cubic polynomials for analytic smoothing and graphical rendering of particles trajectories for flows in a generic geometry. The principal result of the…
A computational framework is presented to numerically simulate the effects of antihypertensive drugs, in particular calcium channel blockers, on the mechanical response of arterial walls. A stretch-dependent smooth muscle model by Uhlmann…
We propose a molecular setup for the physical implementation of a barrier global quantum computation scheme based on the electron-doped pi-conjugated copolymer architecture of nine blocks PPP-PDA-PPP-PA-(CCH-acene)-PA-PPP-PDA-PPP (where…
In high-energy particle collisions, charged track finding is a complex yet crucial endeavour. We propose a quantum algorithm, specifically quantum template matching, to enhance the accuracy and efficiency of track finding. Abstracting the…
We develop a model describing long-range atom-atom interactions in a two-dimensional periodic or a-periodic lattice of optical centers considering spectral and spatial broadening effects. Using both analytical and numerical Green's function…
Stochastic, spatial reaction-diffusion simulations have been widely used in systems biology and computational neuroscience. However, the increasing scale and complexity of simulated models and morphologies have exceeded the capacity of any…