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

Fitting a theoretical model to experimental data in a Bayesian manner using Markov chain Monte Carlo typically requires one to evaluate the model thousands (or millions) of times. When the model is a slow-to-compute physics simulation,…

Agglomeration-based strategies are important both within adaptive refinement algorithms and to construct scalable multilevel algebraic solvers. In order to automatically perform agglomeration of polygonal grids, we propose the use of…

The geometric high-order regularization methods such as mean curvature and Gaussian curvature, have been intensively studied during the last decades due to their abilities in preserving geometric properties including image edges, corners,…

Graph-structured data jointly contain discrete topology and continuous geometry, which poses fundamental challenges for generative modeling due to heterogeneous distributions, incompatible noise dynamics, and the need for equivariant…

Gaussian processes (GPs) and Gaussian random fields (GRFs) are essential for modelling spatially varying stochastic phenomena. Yet, the efficient generation of corresponding realisations on high-resolution grids remains challenging,…

The density matrix renormalization group (DMRG) is a numerical method that optimizes a variational state expressed by a tensor product. We show that the ground state is not fully optimized as far as we use the standard finite system…

Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…

We propose a computationally efficient alternative to generalized random forests (GRFs) for estimating heterogeneous effects in large dimensions. While GRFs rely on a gradient-based splitting criterion, which in large dimensions is…

A computationally inexpensive k.p-based interpolation scheme is developed that can extend the eigenvalues and momentum matrix elements of a sparsely sampled k-point grid into a densely sampled one. Dense sampling, often required to…

The Jacob's ladder of density functional theory (DFT) proposes the compelling view that by extending the form of successful approximations -- being guided by exact conditions and selected (least empirical) norms -- upper rungs will do…

Graph Neural Networks (GNNs) have made significant advances on several fundamental inference tasks. As a result, there is a surge of interest in using these models for making potentially important decisions in high-regret applications.…

Mini-batch stochastic gradient methods (SGD) are state of the art for distributed training of deep neural networks. Drastic increases in the mini-batch sizes have lead to key efficiency and scalability gains in recent years. However,…

The convergence speed of stochastic gradient descent (SGD) can be improved by actively selecting mini-batches. We explore sampling schemes where similar data points are less likely to be selected in the same mini-batch. In particular, we…

The computational efficiency of many neural operators, widely used for learning solutions of PDEs, relies on the fast Fourier transform (FFT) for performing spectral computations. As the FFT is limited to equispaced (rectangular) grids,…

We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…

General Matrix Multiplication (GEMM) has a wide range of applications in scientific simulation and artificial intelligence. Although traditional libraries can achieve high performance on large regular-shaped GEMMs, they often behave not…

We present GridFF, an efficient method for simulating molecules on rigid substrates, derived from techniques used in protein-ligand docking in biochemistry. By projecting molecule-substrate interactions onto precomputed spatial grids with…

Sampling equilibrium molecular configurations from the Boltzmann distribution is a longstanding challenge. Boltzmann Generators (BGs) address this by combining exact-likelihood generative models with importance sampling, but practical…

Machine Learning (ML) algorithms, like Convolutional Neural Networks (CNN), Support Vector Machines (SVM), etc. have become widespread and can achieve high statistical performance. However their accuracy decreases significantly in…

Performing density functional theory (DFT) calculations requires a careful choice of computational parameters to ensure convergence and obtain meaningful results. This represents a particularly important problem for high-throughput and…