Related papers: Task-based Parallel Computation of the Density Mat…
Sparse matrix-vector and matrix-matrix multiplication (SpMV and SpMM) are fundamental in both conventional (graph analytics, scientific computing) and emerging (sparse DNN, GNN) domains. Workload-balancing and parallel-reduction are…
Sample-based quantum diagonalization (SQD) is an algorithm for hybrid quantum-classical molecular simulation that has been of broad interest for application with noisy intermediate scale quantum (NISQ) devices. However, SQD does not always…
Subgraph matching is a core task in graph analytics, widely used in domains such as biology, finance, and social networks. Existing top-k diversified methods typically focus on maximizing vertex coverage, but often return results in the…
$N$-body simulation serves as a critical method for modeling cosmic evolution and poses a significant challenge in high-performance computing. We present CUBE2, an open-source cosmological $N$-body code emphasizing memory efficiency,…
Molecular dynamics simulations can generate atomically detailed trajectories of complex systems, but analyzing these dynamics can be challenging when systems lack well-established quantitative descriptors (features). Graph neural networks…
Furthering our understanding of many of today's interesting problems in plasma physics---including plasma based acceleration and magnetic reconnection with pair production due to quantum electrodynamic effects---requires large-scale kinetic…
GPU-based HPC clusters are attracting more scientific application developers due to their extensive parallelism and energy efficiency. In order to achieve portability among a variety of multi/many core architectures, a popular choice for an…
Shared-memory parallelization (SMP) strategies for density matrix renormalization group (DMRG) algorithms enable the treatment of complex systems in solid state physics. We present two different approaches by which parallelization of the…
The Massive Parallel Computation (MPC) model is a theoretical framework for popular parallel and distributed platforms such as MapReduce, Hadoop, or Spark. We consider the task of computing a large matching or small vertex cover in this…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
Variational optimization of neural-network representations of quantum states has been successfully applied to solve interacting fermionic problems. Despite rapid developments, significant scalability challenges arise when considering…
Dynamic programming (DP) is a cornerstone of combinatorial optimization, yet its inherently sequential structure has long limited its scalability in scenario-based stochastic programming (SP). This paper introduces a GPU-accelerated…
In the study of non-adiabatic chemical processes such as photocatalysis and photosynthesis, non-adiabatic molecular dynamics (NAMD) is an indispensable theoretical tool, which requires precise potential energy surfaces (PESs) of ground and…
Despite a large corpus of recent work on scaling up Gaussian processes, a stubborn trade-off between computational speed, prediction and uncertainty quantification accuracy, and customizability persists. This is because the vast majority of…
A task-based formulation of Scalable Universal Matrix Multiplication Algorithm (SUMMA), a popular algorithm for matrix multiplication (MM), is applied to the multiplication of hierarchy-free, rank-structured matrices that appear in the…
This paper describes a new fast and implicitly parallel approach to neighbour-finding in multi-resolution Smoothed Particle Hydrodynamics (SPH) simulations. This new approach is based on hierarchical cell decompositions and sorted…
Graph states are a class of important multiparty entangled states, of which bell pairs are the special case. Realizing a robust and fast distribution of arbitrary graph states in the downstream layer of the quantum network can be essential…
Matrix multiplication (MatMul) is the computational backbone of modern machine learning, yet its classical complexity remains a bottleneck for large-scale data processing. We propose a hybrid quantum-classical algorithm for matrix…
State-of-the-art numerical simulations of laser plasma by means of the Particle-in-Cell method are often extremely computationally intensive. Therefore there is a growing need for development of approaches for efficient utilization of…
We introduce and employ two QM:QM schemes (a quantum mechanical method embedded into another quantum mechanical method) and report their performance for the X23 set of molecular crystals. We furthermore present the theory to calculate the…