相关论文: Effects of Easy Hybrid Parallelization with CUDA f…
We present a new parallel algorithm for probabilistic graphical model optimization. The algorithm relies on data-parallel primitives (DPPs), which provide portable performance over hardware architecture. We evaluate results on CPUs and GPUs…
In a previous contribution (Mol. Phys. {\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety…
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based…
Extensive set of tests on different platforms indicated that there is a performance drop of current standard de facto software library for the Discrete Fourier Transform (DFT) in case of large 2D array sizes (larger than 16384x16384).…
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used…
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate…
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
We describe a methodology for designing efficient parallel and distributed scientific software. This methodology utilizes sequences of mechanizable algebra--based optimizing transformations. In this study, we apply our methodology to the…
The future of computation is the Graphical Processing Unit, i.e. the GPU. The promise that the graphics cards have shown in the field of image processing and accelerated rendering of 3D scenes, and the computational capability that these…
Numerical solution of reaction-diffusion equations in three dimensions is one of the most challenging applied mathematical problems. Since these simulations are very time consuming, any ideas and strategies aiming at the reduction of CPU…
Modern OpenMP threading techniques are used to convert the MPI-only Hartree-Fock code in the GAMESS program to a hybrid MPI/OpenMP algorithm. Two separate implementations that differ by the sharing or replication of key data structures…
Parallel computing can offer an enormous advantage regarding the performance for very large applications in almost any field: scientific computing, computer vision, databases, data mining, and economics. GPUs are high performance many-core…
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…
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…
Current AI code generation systems suffer from significant latency bottlenecks due to CPU-GPU data transfers during compilation, execution, and testing phases. We establish theoretical foundations for three complementary approaches to…
Multicore systems present on-board memory hierarchies and communication networks that influence performance when executing shared memory parallel codes. Characterising this influence is complex, and understanding the effect of particular…
In this work, we present two parallel algorithms for the large-scale discrete Fourier transform (DFT) on Tensor Processing Unit (TPU) clusters. The two parallel algorithms are associated with two formulations of DFT: one is based on the…
Oscillation probability calculations are becoming increasingly CPU intensive in modern neutrino oscillation analyses. The independency of reweighting individual events in a Monte Carlo sample lends itself to parallel implementation on a…
We present a unified heterogeneous computing framework for real-time time-dependent density functional theory (RT-TDDFT) based on numerical atomic orbitals (NAOs), implemented in the ABACUS package. We introduce three co-designed…
Homomorphic encryption (HE) draws huge attention as it provides a way of privacy-preserving computations on encrypted messages. Number Theoretic Transform (NTT), a specialized form of Discrete Fourier Transform (DFT) in the finite field of…