相关论文: Efficiency of Generalized Regular k-point Grids

A degenerate perturbation $k\cdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor…

A regularized version of Mixture Models is proposed to learn a principal graph from a distribution of $D$-dimensional data points. In the particular case of manifold learning for ridge detection, we assume that the underlying manifold can…

Mixtures of experts have become an indispensable tool for flexible modelling in a supervised learning context, allowing not only the mean function but the entire density of the output to change with the inputs. Sparse Gaussian processes…

We study the application of graph random features (GRFs) - a recently introduced stochastic estimator of graph node kernels - to scalable Gaussian processes on discrete input spaces. We prove that (under mild assumptions) Bayesian inference…

Performance optimization is the art of continuous seeking a harmonious mapping between the application domain and hardware. Recent years have witnessed a surge of deep learning (DL) applications in industry. Conventional wisdom for…

Constructing matrix product operators (MPO) is at the core of the modern density matrix renormalization group (DMRG) and its time dependent formulation. For DMRG to be conveniently used in different problems described by different…

Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density…

A Gaussian Process (GP) is a prominent mathematical framework for stochastic function approximation in science and engineering applications. This success is largely attributed to the GP's analytical tractability, robustness, non-parametric…

Analytic continuation of imaginary time or frequency data to the real axis is a crucial step in extracting dynamical properties from quantum Monte Carlo simulations. The average spectrum method provides an elegant solution by integrating…

Rue and Held (2005) proposed a method for efficiently computing the Gaussian likelihood for stationary Markov random field models, when the data locations fall on a complete regular grid, and the model has no additive error term. The…

We present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ $100,000$ electrons) on both many-core CPU and…

The wide adoption of DNNs has given birth to unrelenting computing requirements, forcing datacenter operators to adopt domain-specific accelerators to train them. These accelerators typically employ densely packed full precision…

Gaussian processes (GPs) are crucial in machine learning for quantifying uncertainty in predictions. However, their associated covariance matrices, defined by kernel functions, are typically dense and large-scale, posing significant…

HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has long been used in testing density functional approximations. Density-corrected DFT (DC-DFT) is a general theoretical framework for identifying…

In this article, the performance of a fixed grid network is examined for various modulation formats to estimate the system's capacity and spectral efficiency. The optical In-phase Quadrature Modulator structure is used to build a fixed grid…

General Matrix Multiplication (GEMM) is a fundamental operation widely used in scientific computations. Its performance and accuracy significantly impact the performance and accuracy of applications that depend on it. One such application…

We consider a standard elliptic partial differential equation and propose a geometric multigrid algorithm based on Dirichlet-to-Neumann (DtN) maps for hybridized high-order finite element methods. The proposed unified approach is applicable…

Recent spectral graph sparsification techniques have shown promising performance in accelerating many numerical and graph algorithms, such as iterative methods for solving large sparse matrices, spectral partitioning of undirected graphs,…

Parameter-efficient fine-tuning (PEFT) provides a scalable alternative to full-model adaptation by updating only a small subset of parameters in large pre-trained models. We introduce GRASP - GRouped Activation Shared Parameterization - a…

Many computational databases emerged over the last five years that report material properties calculated with density functional theory. The properties in these databases are commonly calculated to a precision that is set by choice of the…