DOI: 10.1039/c5cp00437c. Accurate and efficient linear scaling DFT calculations with universal applicability

Accurate and efficient linear scaling DFT calculations with universal applicability

10.1039/c5cp00437c

Crossref journal-article

Royal Society of Chemistry (RSC)

Physical Chemistry Chemical Physics (292)

Abstract

Density functional theory calculations are computationally extremely expensive for systems containing many atoms due to their intrinsic cubic scaling.

Bibliography

Mohr, S., Ratcliff, L. E., Genovese, L., Caliste, D., Boulanger, P., Goedecker, S., & Deutsch, T. (2015). Accurate and efficient linear scaling DFT calculations with universal applicability. Physical Chemistry Chemical Physics, 17(47), 31360â31370.

Authors 7

Stephan Mohr (first)
Laura E. Ratcliff (additional)
Luigi Genovese (additional)
Damien Caliste (additional)
Paul Boulanger (additional)
Stefan Goedecker (additional)
Thierry Deutsch (additional)

References 44 Referenced 132

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Dates

Type	When
Created	10 years, 4 months ago (April 27, 2015, 9:01 a.m.)
Deposited	1 year, 4 months ago (April 17, 2024, 5:19 p.m.)
Indexed	5 days, 14 hours ago (Aug. 22, 2025, 12:53 a.m.)
Issued	10 years, 7 months ago (Jan. 1, 2015)
Published	10 years, 7 months ago (Jan. 1, 2015)
Published Online	10 years, 7 months ago (Jan. 1, 2015)

Funders 0

None

BibTeX

@article{Mohr_2015, title={Accurate and efficient linear scaling DFT calculations with universal applicability}, volume={17}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/c5cp00437c}, DOI={10.1039/c5cp00437c}, number={47}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Mohr, Stephan and Ratcliff, Laura E. and Genovese, Luigi and Caliste, Damien and Boulanger, Paul and Goedecker, Stefan and Deutsch, Thierry}, year={2015}, pages={31360–31370} }

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