相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions
William P. Huhn et al.
COMPUTER PHYSICS COMMUNICATIONS (2020)
Bandwidth-Aware Loop Tiling for DMA-Supported Scratchpad Memory
Mingchuan Wu et al.
PACT '20: PROCEEDINGS OF THE ACM INTERNATIONAL CONFERENCE ON PARALLEL ARCHITECTURES AND COMPILATION TECHNIQUES (2020)
Profiling SARS-CoV-2 Main Protease (MPRO) Binding to Repurposed Drugs Using Molecular Dynamics Simulations in Classical and Neural Network-Trained Force Fields
Aayush Gupta et al.
ACS COMBINATORIAL SCIENCE (2020)
Optimizing Convolutional Neural Networks on the Sunway TaihuLight Supercomputer
Wenlai Zhao et al.
ACM TRANSACTIONS ON ARCHITECTURE AND CODE OPTIMIZATION (2018)
Algorithm 967: A Distributed-Memory Fast Multipole Method for Volume Potentials
Dhairya Malhotra et al.
ACM TRANSACTIONS ON MATHEMATICAL SOFTWARE (2016)
Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms
Mohan Chen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
FFT, FMM, OR MULTIGRID? A COMPARATIVE STUDY OF STATE-OF-THE-ART POISSON SOLVERS FOR UNIFORM AND NONUNIFORM GRIDS IN THE UNIT CUBE
Amir Gholami et al.
SIAM JOURNAL ON SCIENTIFIC COMPUTING (2016)
A decomposition method with minimum communication amount for parallelization of multi-dimensional FFTs
Truong Vinh Truong Duy et al.
COMPUTER PHYSICS COMMUNICATIONS (2014)
A small box Fast Fourier Transformation method for fast Poisson solutions in large systems
Xiang-Wei Jiang et al.
COMPUTER PHYSICS COMMUNICATIONS (2013)
Comparison of scalable fast methods for long-range interactions
Axel Arnold et al.
PHYSICAL REVIEW E (2013)
Parallel implementation and scalability analysis of 3D Fast Fourier Transform using 2D domain decomposition
Orlando Ayala et al.
PARALLEL COMPUTING (2013)
Using NFFT 3-A Software Library for Various Nonequispaced Fast Fourier Transforms
Jens Keiner et al.
ACM TRANSACTIONS ON MATHEMATICAL SOFTWARE (2009)
Ab initio molecular simulations with numeric atom-centered orbitals
Volker Blum et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions
V. Havu et al.
JOURNAL OF COMPUTATIONAL PHYSICS (2009)
Order-N implementation of exact exchange in extended insulating systems
Xifan Wu et al.
PHYSICAL REVIEW B (2009)
Performance of the 3D FFT on the 6D network torus QCDOC parallel supercomputer
Bin Fang et al.
COMPUTER PHYSICS COMMUNICATIONS (2007)
Efficient solution of Poisson's equation with free boundary conditions
Luigi Genovese et al.
JOURNAL OF CHEMICAL PHYSICS (2006)