# Iterative diagonalization of symmetric matrices in mixed precision and its application to electronic structure calculations

@article{Tsuchida2012IterativeDO, title={Iterative diagonalization of symmetric matrices in mixed precision and its application to electronic structure calculations}, author={Eiji Tsuchida and Yoong‐Kee Choe}, journal={Comput. Phys. Commun.}, year={2012}, volume={183}, pages={980-985} }

## 7 Citations

Mixed precision algorithms in numerical linear algebra

- Computer ScienceActa Numerica
- 2022

This survey treats a broad range of mixed precision algorithms in numerical linear algebra, both direct and iterative, for problems including matrix multiplication, matrix factorization, linear systems, least squares, eigenvalue decomposition and singular value decomposition.

Fast, scalable and accurate finite-element based ab initio calculations using mixed precision computing: 46 PFLOPS simulation of a metallic dislocation system

- Computer ScienceSC
- 2019

An unprecedented sustained performance of 46 PFLOPS (27.8% peak FP64 performance) is demonstrated on a dislocation system in Magnesium containing 105,080 electrons using 3,800 GPU nodes of Summit supercomputer, which is the highest performance to-date among DFT codes.

DFT-FE - A massively parallel adaptive finite-element code for large-scale density functional theory calculations

- Computer ScienceComput. Phys. Commun.
- 2020

An efficient time-stepping scheme for ab initio molecular dynamics simulations

- Chemistry
- 2015

If the Verlet method is used in conjunction with pre- and postprocessing, the accuracy of the time integration is significantly improved with only a small computational overhead and the structural properties obtained are found to be sufficiently accurate even for large time steps close to the stability limit.

An adaptive finite-element method for large-scale ab initio molecular dynamics simulations.

- ChemistryPhysical chemistry chemical physics : PCCP
- 2015

The current status of the finite-element method for large-scale atomistic simulations based on the density-functional theory is presented, and ab initio molecular dynamics simulations on sulfonated poly( 4-phenoxybenzoyl-1,4-phenylene) (SPPBP), which is a typical example of polymer electrolyte membranes for fuel cells are presented.

Stabilization ofAb InitioMolecular Dynamics Simulations at Large Time Steps

- Chemistry
- 2015

The Verlet method is still widely used to integrate the equations of motion in ab initio molecular dynamics simulations. We show that the stability limit of the Verlet method may be significantly…

Effect of Elevated Temperatures on the States of Water and Their Correlation with the Proton Conductivity of Nafion

- Materials ScienceACS omega
- 2018

The results indicated that the amount of randomly arranged water gradually increased and created more H-bonded water networks in Nafion at above 60% RH, and from the deconvolution of the O–H bending band, it was found that the volume fraction fi (i=each deconvoluted band) of H-magnifying water for elevated temperatures increased remarkably higher than for 60 °C.

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