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The simplex algorithm has been successfully used for many years in solving linear programming (LP) problems. Due to the intensive computations required (especially for the solution of large LP problems), parallel approaches have also…
Monte Carlo (MC) method has been recognized the most accurate dose calculation method for radiotherapy. However, its extremely long computation time impedes clinical applications. Recently, a lot of efforts have been made to realize fast MC…
We present a GPU-portable implementation of a real-space density functional theory (DFT) code ``QUMASUN'' and benchmark it on the new Plasma Simulator featuring Intel Xeon 6980P CPUs, and AMD MI300A GPUs. Additional tests were performed on…
We report the development of a parallel FORTRAN code, RCCPAC, to solve the relativistic coupled-cluster equations for closed-shell and one-valence atoms and ions. The parallelization is implemented through the use of message passing…
We present a parallel implementation of a direct solver for the Poisson's equation on extreme-scale supercomputers with accelerators. We introduce a chunked-pencil decomposition as the domain-decomposition strategy to distribute work among…
Kinetic plasma simulations solve the Vlasov-Poisson or Vlasov-Maxwell equations to evolve scalar-variable distribution functions in position-velocity phase space and vector-variable electromagnetic fields in physical space. The…
To find deterministic solutions to the transient $S_N$ neutron transport equation, iterative schemes are typically used to treat the scattering (and fission) source terms. We explore the one-cell inversion iteration scheme to do this on the…
Linear kinetic Monte Carlo particle transport models are frequently employed in fusion plasma simulations to quantify atomic and surface effects on the main plasma flow dynamics. Separate codes are used for transport of neutral particles…
We present an efficient implementation for running three-dimensional numerical simulations of fluid-structure interaction problems on single GPUs, based on Nvidia CUDA through Numba and Python. The incompressible flow around moving bodies…
We introduce a parallel, GPU-accelerated implementation of the iterative qubit coupled cluster (iQCC) method that overcomes the exponential growth of the transformed Hamiltonian -- the principal bottleneck for classical emulation of quantum…
The rapid development in computing technology has paved the way for directive-based programming models towards a principal role in maintaining software portability of performance-critical applications. Efforts on such models involve a least…
The present study presents a comprehensive theoretical investigation of atom and asymmetric top molecule inelastic scattering based on the R-matrix formalism. The proposed methodology establishes a rigorous framework for treating inelastic…
The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementation, however, its computational cost is $O(N^4)$ in the…
Many-body perturbation theory is a powerful method to simulate electronic excitations in molecules and materials starting from the output of density functional theory calculations. By implementing the theory efficiently so as to run at…
When using heterogeneous hardware, barriers of technical skills such as OpenMP, CUDA and OpenCL are high. Based on that, I have proposed environment-adaptive software that enables automatic conversion, configuration. However, including…
Many problems in geophysical and atmospheric modelling require the fast solution of elliptic partial differential equations (PDEs) in "flat" three dimensional geometries. In particular, an anisotropic elliptic PDE for the pressure…
We present a novel convex formulation that weakly couples the Material Point Method (MPM) with rigid body dynamics through frictional contact, optimized for efficient GPU parallelization. Our approach features an asynchronous time-splitting…
We present the barycentric Lagrange dual tree traversal (BLDTT) fast summation method for particle interactions. The scheme replaces well-separated particle-particle interactions by adaptively chosen particle-cluster, cluster-particle, and…
We propose a GPU accelerated proximal message passing algorithm for solving contingency-constrained DC optimal power flow problems (OPF). We consider a highly general formulation of OPF that uses a sparse device-node model and supports a…
To find deterministic solutions to the transient discrete-ordinates neutron-transport equation, source iterations (SI) are typically used to lag the scattering (and fission) source terms from subsequent iterations. For Cartesian geometries…