Neural network-based pseudopotential: development of a transferable local pseudopotential
Transferable local pseudopotentials (LPPs) are essential for fast quantum simulations of
materials. However, various types of LPPs suffer from low transferability, especially since …
materials. However, various types of LPPs suffer from low transferability, especially since …
Efficient shift-and-invert preconditioning for multi-gpu accelerated density functional calculations
To accelerate the iterative diagonalization of electronic structure calculations, we propose a
new inexact shift-and-invert (ISI) preconditioning method. The key idea is to improve shift …
new inexact shift-and-invert (ISI) preconditioning method. The key idea is to improve shift …
Perceptual video hashing with secure anti-noise model for social video retrieval
L Chen, D Ye, Y Shang - IEEE Internet of Things Journal, 2023 - ieeexplore.ieee.org
In real scenarios, videos are usually corrupted by multiple types of noise, which brings great
challenges to retrieving social videos. However, most of the current video hashing methods …
challenges to retrieving social videos. However, most of the current video hashing methods …
Near-linear time and fixed-parameter tractable algorithms for tensor decompositions
AV Mahankali, DP Woodruff, Z Zhang - arXiv preprint arXiv:2207.07417, 2022 - arxiv.org
We study low rank approximation of tensors, focusing on the tensor train and Tucker
decompositions, as well as approximations with tree tensor networks and more general …
decompositions, as well as approximations with tree tensor networks and more general …
Accelerating ab initio real-space electronic structure calculations for low-dimensional materials using an atom-sphere grid truncation method
In recent decades, the real-space finite-difference implementations of Kohn–Sham density
functional theory have exhibited substantial improvements in computational efficiency for …
functional theory have exhibited substantial improvements in computational efficiency for …
Dynamic Precision Approach for Accelerating Large-Scale Eigenvalue Solvers in Electronic Structure Calculations on Graphics Processing Units
Single precision (SP) arithmetic can be greatly accelerated as compared to double precision
(DP) arithmetic on graphics processing units (GPUs). However, the use of SP in the whole …
(DP) arithmetic on graphics processing units (GPUs). However, the use of SP in the whole …
Gaussian-Approximated Poisson Preconditioner for Iterative Diagonalization in Real-Space Density Functional Theory
Various real-space methods optimized on massive parallel computers have been developed
for efficient large-scale density functional theory (DFT) calculations of materials and …
for efficient large-scale density functional theory (DFT) calculations of materials and …
Riemannian Denoising Score Matching for Molecular Structure Optimization with Accurate Energy
This study introduces a modified score matching method aimed at generating molecular
structures with high energy accuracy. The denoising process of score matching or diffusion …
structures with high energy accuracy. The denoising process of score matching or diffusion …