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

Digital Discovery 2026 Open access

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Authors: Elena Patyukova, Junwen Yin, Susmita Basak, Samuel Pinilla, Alin M. Elena, Gilberto Teobaldi
DOI: 10.1039/d5dd00565e
Cited by: 1
References: 40

Abstract

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

Fields of Study & Subjects

Advanced Chemical Physics Studies Spectroscopy and Quantum Chemical Studies Quantum superfluid helium dynamics

Publication details

Journal / source
Digital Discovery
Publisher
Royal Society of Chemistry (RSC)
Volume
5
Issue
7
Pages
2968–2982
Publication date
1 January 2026
Language
EN