Related papers: TTDFT: A GPU accelerated Tucker tensor DFT code fo…
The proposed article aims at offering a comprehensive tutorial for the computational aspects of structured matrix and tensor factorization. Unlike existing tutorials that mainly focus on {\it algorithmic procedures} for a small set of…
An overview of the Conquest linear scaling density functional theory (DFT) code is given, focussing particularly on the scaling behaviour on modern high- performance computing (HPC) platforms. We demonstrate that essentially perfect linear…
The Discrete Fourier Transform (DFT) is essential for various applications ranging from signal processing to convolution and polynomial multiplication. The groundbreaking Fast Fourier Transform (FFT) algorithm reduces DFT time complexity…
For hybrid systems, such as molecules grafted onto solid surfaces, the calculation of linear response in time dependent density functional theory is slowed down by the need to calculate, in N^4 operations, the susceptibility of N non…
The Tucker decomposition, an extension of singular value decomposition for higher-order tensors, is a useful tool in analysis and compression of large-scale scientific data. While it has been studied extensively for static datasets, there…
Recent advances in high-resolution CT-imaging technology are creating a new class of ultra-high resolved micro-structural datasets that challenge the limits of traditional homogenization approaches. While state-of-the-art FFT-based…
This work details a highly efficient implementation of the 3D scale-invariant feature transform (SIFT) algorithm, for the purpose of machine learning from large sets of volumetric medical image data. The primary operations of the 3D SIFT…
Time dependent density matrix renormalization group (TD-DMRG) has become one of the cutting edge methods of quantum dynamics for complex systems. In this paper, we comparatively study the accuracy of three time evolution schemes in TD-DMRG,…
Tensor train (TT) format is a common approach for computationally efficient work with multidimensional arrays, vectors, matrices, and discretized functions in a wide range of applications, including computational mathematics and machine…
Finite-element (FE) discretisations have emerged as a powerful real-space alternative to large-scale Kohn-Sham density functional theory (DFT) calculations, offering systematic convergence, excellent parallel scalability, while…
Big data analysis has become a crucial part of new emerging technologies such as the internet of things, cyber-physical analysis, deep learning, anomaly detection, etc. Among many other techniques, dimensionality reduction plays a key role…
The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT…
Driven by deep learning, there has been a surge of specialized processors for matrix multiplication, referred to as TensorCore Units (TCUs). These TCUs are capable of performing matrix multiplications on small matrices (usually 4x4 or…
The tensor-train (TT) decomposition is widely used to compress large tensors into a more compact form by exploiting their inherent data structures. A fundamental approach for constructing the TT format is the well-known TT-SVD method, which…
The advanced magnetic resonance (MR) image reconstructions such as the compressed sensing and subspace-based imaging are considered as large-scale, iterative, optimization problems. Given the large number of reconstructions required by the…
The Fast Fourier Transform (FFT), as a core computation in a wide range of scientific applications, is increasingly threatened by reliability issues. In this paper, we introduce TurboFFT, a high-performance FFT implementation equipped with…
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…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
This article provides next step towards solving speed bottleneck of any system that intensively uses convolutions operations (e.g. CNN). Method described in the article is applied on deformable part models (DPM) algorithm. Method described…
Accurate large-scale Kohn-Sham density functional theory (DFT) calculations are essential for modeling complex material systems, including interfaces, defects, nanoclusters, and twisted two-dimensional heterostructures. Achieving chemical…