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 …
Reducing numerical precision requirements in quantum chemistry calculations
The abundant demand for deep learning compute resources has created a renaissance in
low-precision hardware. Going forward, it will be essential for simulation software to run on …
low-precision hardware. Going forward, it will be essential for simulation software to run on …
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 …