Automatic generation of input files with optimised k -point meshes for Quantum ESPRESSO self-consistent field single-point total energy calculations

Elena Patyukova; Junwen Yin; Susmita Basak; Samuel Pinilla; Alin M. Elena; Gilberto Teobaldi

doi:10.1039/d5dd00565e

January 1, 2026Digital DiscoveryOpen Access

Automatic generation of input files with optimised k -point meshes for Quantum ESPRESSO self-consistent field single-point total energy calculations

View Full Paper

Ask AI

Bookmark

Share

Key Points

The aim is to improve the accuracy and efficiency of density functional theory calculations using optimised k-point meshes.
Developed an algorithm for automatic generation of input files with optimised k-point meshes.
Evaluated the impact of these optimised meshes on the convergence of total energy calculations.
Optimised k-point meshes significantly reduce computational time while maintaining accuracy.
The new method shows improved convergence for total energy calculations in DFT.

Ask about this paper

Answers are grounded in this paper and cite their sources.

Implication

Assesses the impact of optimised k-point meshes on total energy calculations, indicating enhanced computational efficiency.

Abstract

Performing density functional theory (DFT) calculations requires a careful choice of computational parameters to ensure convergence and obtain meaningful results.

Discussion

No takes yet. Share an insight, caveat, or question.

Cite This Study

Patyukova et al. (2026) studied this question.

synapsesocial.com/papers/6a323c29d50b63ecad206771 https://doi.org/10.1039/d5dd00565e

View Full Paper

Ask AI

Bookmark

Share

Automatic generation of input files with optimised k -point meshes for Quantum ESPRESSO self-consistent field single-point total energy calculations

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

Automatic generation of input files with optimised k -point meshes for Quantum ESPRESSO self-consistent field single-point total energy calculations

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

Keep reading

Keep reading