Accurate and efficient calculation of atomic forces in solids with non-self-consistent hybrid functionals
Abstract
Hybrid functionals are routinely employed self-consistently within the generalized Kohn-Sham framework. The evaluation of the nonlocal Fock exchange operator makes hybrid functional calculations computationally expensive, in particular with plane-wave basis sets. Here, we investigate the advantages of non-self-consistent hybrid functional calculations, focusing on the evaluation of atomic forces. The analytical force terms that arise due to non-self-consistency are computed using density functional perturbation theory (DFPT), as implemented within the Quantum ESPRESSO distribution. A non-self-consistent hybrid force calculation thus consists of self-consistent DFPT calculations with a local or semi-local functional and a single evaluation of the Fock exchange operator. The overall computational cost is, thereby, reduced in general, especially for solids that require a dense Brillouin-zone sampling. Moreover, results for structural parameters are barely affected by self-consistency, and vibrational frequencies are typically agreeing within 0.5%, thus making non-self-consistent calculations an interesting alternative.
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BibTeX
@misc{contant2026accurate,
title = {{Accurate and efficient calculation of atomic forces in solids with non-self-consistent hybrid functionals}},
author = {Damian Contant and Maria Hellgren},
howpublished = {HAL},
year = {2026},
month = aug,
eprint = {2608.14147},
archivePrefix = {arXiv},
url = {https://hal.science/hal-05851399v1},
note = {CC BY-NC-SA 4.0},
}
RIS
TY - UNPB
TI - Accurate and efficient calculation of atomic forces in solids with non-self-consistent hybrid functionals
AU - Damian Contant
AU - Maria Hellgren
PY - 2026
DA - 2026/08/14
PB - HAL
UR - https://hal.science/hal-05851399v1
AB - Hybrid functionals are routinely employed self-consistently within the generalized Kohn-Sham framework. The evaluation of the nonlocal Fock exchange operator makes hybrid functional calculations computationally expensive, in particular with plane-wave basis sets. Here, we investigate the advantages of non-self-consistent hybrid functional calculations, focusing on the evaluation of atomic forces. The analytical force terms that arise due to non-self-consistency are computed using density functional perturbation theory (DFPT), as implemented within the Quantum ESPRESSO distribution. A non-self-consistent hybrid force calculation thus consists of self-consistent DFPT calculations with a local or semi-local functional and a single evaluation of the Fock exchange operator. The overall computational cost is, thereby, reduced in general, especially for solids that require a dense Brillouin-zone sampling. Moreover, results for structural parameters are barely affected by self-consistency, and vibrational frequencies are typically agreeing within 0.5%, thus making non-self-consistent calculations an interesting alternative.
ER -