Related papers: CDFCI: High-Performance Parallel Software for Many…
Hyperdimensional computing (HDC) is an emerging computational framework that takes inspiration from attributes of neuronal circuits such as hyperdimensionality, fully distributed holographic representation, and (pseudo)randomness. When…
The present paper describes a parallel unstructured-mesh Plasma simulation code based on Finite Volume method. The code dynamically refines and coarses mesh for accurate resolution of the different features regarding the electron density.…
Incremental full configuration interaction (iFCI) is polynomial-cost approach to the FCI limit of electronic structure. This article introduces the many-body basis set amelioration (MBBSA) method, which is designed to allow iFCI to be…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
HDSDP is a numerical software solving the semidefinite programming problems. The main framework of HDSDP resembles the dual-scaling interior point solver DSDP [BY2008] and several new features, including a dual method based on the…
The problem of identifying intersections between two sets of d-dimensional axis-parallel rectangles appears frequently in the context of agent-based simulation studies. For this reason, the High Level Architecture (HLA) specification -- a…
Sampling-based inference has seen a surge of interest in recent years. Hamiltonian Monte Carlo (HMC) has emerged as a powerful algorithm that leverages concepts from Hamiltonian dynamics to efficiently explore complex target distributions.…
PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range…
Effective relaxation methods are necessary for good multigrid convergence. For many equations, standard Jacobi and Gau{\ss}-Seidel are inadequate, and more sophisticated space decompositions are required; examples include problems with…
The complexity of quantum many-body problems scales exponentially with the size of the system, rendering any finite size scaling analysis a formidable challenge. This is particularly true for methods based on the full representation of the…
The randomized distributed function computation (RDFC) framework, which unifies many cutting-edge distributed computation and learning applications, is considered. An autoencoder (AE) architecture is proposed to minimize the total variation…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
Electronic-photonic integrated circuits (EPICs) offer transformative potential for next-generation high-performance AI but require interdisciplinary advances across devices, circuits, architecture, and design automation. The complexity of…
Nonequispaced discrete Fourier transformation (NDFT) is widely applied in all aspects of computational science and engineering. The computational efficiency and accuracy of NDFT has always been a critical issue in hindering its…
Quantum chemistry and condensed matter physics are among the most promising applications of quantum computers. Further, estimating properties of a material is crucial to evaluate its industrial applications. To investigate charge…
Determinant Quantum Monte Carlo (DQMC) provides numerically exact solutions for strongly correlated fermionic systems but faces significant computational challenges with increasing system size. While submatrix updates were originally…
Quantum simulation, the simulation of quantum processes on quantum computers, suggests a path forward for the efficient simulation of problems in condensed-matter physics, quantum chemistry, and materials science. While the majority of…
We propose a Jacobi-style distributed algorithm to solve convex, quadratically constrained quadratic programs (QCQPs), which arise from a broad range of applications. While small to medium-sized convex QCQPs can be solved efficiently by…
In this paper, a comprehensive performance review of a MPI-based high-order spectral and mortar element method C++ toolbox is presented. The focus is put on the performance evaluation of several aspects with a particular emphasis on the…
Low Density Parity Check (LDPC) codes are linear error correcting codes used in communication systems for Forward Error Correction (FEC). But, intensive computation is required for encoding and decoding of LDPC codes, making it difficult…