Related papers: Unified MPI Parallelization of Wave Function Metho…
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…
New trends towards multiple core processors imply using standard programming models to develop efficient, reliable and portable programs for distributed memory multiprocessors and workstation PC clusters. Message passing using MPI is widely…
Prior work on Automatically Scalable Computation (ASC) suggests that it is possible to parallelize sequential computation by building a model of whole-program execution, using that model to predict future computations, and then…
Coupled cluster theory is a vital cornerstone of electronic structure theory and is being applied to ever-larger systems. Stochastic approaches to quantum chemistry have grown in importance and offer compelling advantages over traditional…
As we have entered Exascale computing, the faults in high-performance systems are expected to increase considerably. To compensate for a higher failure rate, the standard checkpoint/restart technique would need to create checkpoints at a…
This paper presents a comprehensive comparison of three dominant parallel programming models in High Performance Computing (HPC): Message Passing Interface (MPI), Open Multi-Processing (OpenMP), and Compute Unified Device Architecture…
Today's exponentially increasing data volumes and the high cost of storage make compression essential for the Big Data industry. Although research has concentrated on efficient compression, fast decompression is critical for analytics…
Practical applicability of quantum optimisation on near term devices is constrained by limited qubit counts and hardware noise, which restricts the scalability of quantum optimisation algorithms for combinatorial problems. The simulation of…
This paper investigates the parallelization of Dijkstra's algorithm for computing the shortest paths in large-scale graphs using MPI and CUDA. The primary hypothesis is that by leveraging parallel computing, the computation time can be…
The Variational Quantum Eigensolver (VQE) is a hybrid quantum-classical algorithm for computing ground state energies of molecular systems. We implement VQE to calculate the potential energy surface of the hydrogen molecule (H$_2$) across…
The true costs of high performance computing are currently dominated by software. Addressing these costs requires shifting to high productivity languages such as Matlab. MatlabMPI is a Matlab implementation of the Message Passing Interface…
This paper presents implementation details and empirical results for a hybrid message passing and shared memory paralleliziation of the adaptive integral method (AIM). AIM is implemented on a (near) petaflop supercomputing cluster of…
We have developed an application and implemented parallel algorithms in order to provide a computational framework suitable for massively parallel supercomputers to study the unitary dynamics of quantum systems. We use renowned parallel…
The performance of biomolecular molecular dynamics simulations has steadily increased on modern high performance computing resources but acceleration of the analysis of the output trajectories has lagged behind so that analyzing simulations…
To leverage the last two decades' transition in High-Performance Computing (HPC) towards clusters of compute nodes bound together with fast interconnects, a modern scalable CFD code must be able to efficiently distribute work amongst…
In high performance computing environments, we observe an ongoing increase in the available numbers of cores. This development calls for re-emphasizing performance (scalability) analysis and speedup laws as suggested in the literature…
Density functionals at the level of the Generalized Gradient Approximation (GGA) and a plane-wave basis set are widely used today to perform ab initio molecular dynamics (AIMD) simulations. Going up in the ladder of accuracy of density…
The Unified Gas-Kinetic Wave-Particle (UGKWP) method is constructed for partially ionized plasma (PIP). This method possesses both multiscale and unified preserving (UP) properties. The multiscale property allows the method to capture a…
Most distributed-memory bulk-synchronous parallel programs in HPC assume that compute resources are available continuously and homogeneously across the allocated set of compute nodes. However, long one-off delays on individual processes can…
We present the submatrix method, a highly parallelizable method for the approximate calculation of inverse p-th roots of large sparse symmetric matrices which are required in different scientific applications. We follow the idea of…