Citing CIDER and CiderPress

Choose citations according to the functional family and feature methodology used in the calculation. Also make sure to cite PySCF [1], since it is integral to the code, and make sure to cite GPAW [2] if you use the GPAW calculation interface. See the respective codes’ websites for how to cite them.

CIDER23X and molecular/periodic NLDF evaluation

Cite Bystrom and Kozinsky[3] for CIDER23X models and for the molecular or PAW/FFT implementations of NLDF evaluation.

CIDER24X and SDMX/eigenvalue training

For CIDER24X models, SDMX descriptors, or the orbital-energy training framework, additionally cite Bystrom et al.[4].

CIDER26XC

The CIDER26XC packaged models are described in the forthcoming manuscript Abdallah et al.[5].

Citing the software

Cite the CiderPress software by its repository, github.com/mir-group/CiderPress, and the version used (for example, CiderPress 0.5.0).

Also cite the host electronic-structure code and any separately evaluated method such as D4. Packaged model names and checksums are listed in Choosing a CIDER Functional.

[1]

Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus J. Eriksen, Yang Gao, Sheng Guo, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. McClain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira R. Sayfutyarova, Maximilian Scheurer, Henry F. Schurkus, James E. T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Yu. Sokolov, and Garnet Kin-Lic Chan. Recent developments in the PySCF program package. The Journal of Chemical Physics, 153(2):024109, July 2020. doi:10.1063/5.0006074.

[2]

Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma, Aleksei V. Ivanov, Alireza Taghizadeh, Andrew Peterson, Anubhab Haldar, Asmus Ougaard Dohn, Christian Schäfer, Elvar Örn Jónsson, Eric D. Hermes, Fredrik Andreas Nilsson, Georg Kastlunger, Gianluca Levi, Hannes Jónsson, Hannu Häkkinen, Jakub Fojt, Jiban Kangsabanik, Joachim Sødequist, Jouko Lehtomäki, Julian Heske, Jussi Enkovaara, Kirsten Trøstrup Winther, Marcin Dulak, Marko M. Melander, Martin Ovesen, Martti Louhivuori, Michael Walter, Morten Gjerding, Olga Lopez-Acevedo, Paul Erhart, Robert Warmbier, Rolf Würdemann, Sami Kaappa, Simone Latini, Tara Maria Boland, Thomas Bligaard, Thorbjørn Skovhus, Toma Susi, Tristan Maxson, Tuomas Rossi, Xi Chen, Yorick Leonard A. Schmerwitz, Jakob Schiøtz, Thomas Olsen, Karsten Wedel Jacobsen, and Kristian Sommer Thygesen. GPAW: An open Python package for electronic structure calculations. The Journal of Chemical Physics, 160(9):092503, March 2024. doi:10.1063/5.0182685.

[3]

Kyle Bystrom and Boris Kozinsky. Nonlocal machine-learned exchange functional for molecules and solids. Phys. Rev. B, 110:075130, Aug 2024. URL: https://link.aps.org/doi/10.1103/PhysRevB.110.075130, doi:10.1103/PhysRevB.110.075130.

[4]

Kyle Bystrom, Stefano Falletta, and Boris Kozinsky. Training machine-learned density functionals on band gaps. Journal of Chemical Theory and Computation, 20(17):7516–7532, 2024. PMID: 39178337. URL: https://doi.org/10.1021/acs.jctc.4c00999, doi:10.1021/acs.jctc.4c00999.

[5]

Mohamed Samy Abdallah, Zhuotao Jin, Boris Kozinsky, and Kyle Bystrom. Machine-learned exchange-correlation functionals in the cider framework and application to chemistry and surface science. Manuscript forthcoming; public identifier pending, 2026.