Related papers: Combined shared and distributed memory ab-initio c…
Memory disaggregation has recently been adopted in data centers to improve resource utilization, motivated by cost and sustainability. Recent studies on large-scale HPC facilities have also highlighted memory underutilization. A promising…
Multiscale problems can usually be approximated through numerical homogenization by an equation with some effective parameters that can capture the macroscopic behavior of the original system on the coarse grid to speed up the simulation.…
Parallel computing is a standard approach to achieving high-performance computing (HPC). Three commonly used methods to implement parallel computing include: 1) applying multithreading technology on single-core or multi-core CPUs; 2)…
Performance modeling of parallel applications on multicore computers remains a challenge in computational co-design due to the complex design of multicore processors including private and shared memory hierarchies. We present a Scalable…
We study a two-stage mixed-integer linear program (MILP) with more than 1 million binary variables in the second stage. We develop a two-level approach by constructing a semi-coarse model (coarsened with respect to variables) and a coarse…
A combination of molecular quantum electrodynamics, perturbation theory, and ab initio calculations was used to create a computational methodology capable of estimating the rate of 3-body singlet upconversion in organic molecular…
To prepare images for better segmentation, we need preprocessing applications, such as smoothing, to reduce noise. In this paper, we present an enhanced computation method for smoothing 2D object in binary case. Unlike existing approaches,…
Correlated {\em ab initio} electronic structure calculations are reported for the polymers lithium hydride chain $[LiH]_{\infty}$ and beryllium hydride $[Be_{2}H_{4}]_{\infty}$. First, employing a Wannier-function-based approach, the…
We explore the framework of a real-time coupled cluster method with a focus on improving its computational efficiency. Propagation of the wave function via the time-dependent Schr\"odinger equation places high demands on computing…
In this paper, we consider an approach to the parallelizing of the algorithms realizing the modified probability changigng method with adaptation and partial rollback procedure for constrained pseudo-Boolean optimization problems. Existing…
Modern high performance computing (HPC) systems exhibit a rapid growth in size, both "horizontally" in the number of nodes, as well as "vertically" in the number of cores per node. As such, they offer additional levels of hardware…
We introduce an error resilient distributed computing method based on an extension of the channel polarization phenomenon to distributed algorithms. The method leverages an algorithmic split operation that transforms two identical compute…
We discuss the efficiency of parallelization on graphical processing units (GPUs) for the simulation of the one dimensional Potts model with long range interactions via parallel tempering. We investigate the behaviour of some thermodynamic…
As a step toward the full \emph{ab-initio} description of two-photon double ionization processes, we present a finite-pulse version of the virtual-sequential model for polyelectronic atoms. The model relies on the \emph{ab initio}…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…
The localized operator partitioning method [Y. Khan and P. Brumer, J. Chem. Phys. 137, 194112 (2012)] rigorously defines the electronic energy on any subsystem within a molecule and gives a precise meaning to the subsystem ground and…
Research toward powerful information processing systems that circumvent the interconnect bottleneck by exploiting the nonlinear evolution of multiple phase dynamics in locally connected arrays is discussed. We focus on a scheme in which…
Study of the ground-state electronic spin-polarization can permit discovery and identification of novel correlated phases in the quantum Hall (QH) system. It can thus determine the potential usefulness of QH states for quantum computing.…
The kernel-based multi-scale method has been proven to be a powerful approximation method for scattered data approximation problems which is computationally superior to conventional kernel-based interpolation techniques. The multi-scale…
Many useful properties of dilute Bose gases at ultra-low temperature are predicted precisely by the (mean-field) product-state Ansatz, in which all particles are in the same quantum state. Yet, in situations where particle-particle…