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Phys.}, volume={118}, number={7}, pages={2973--2976}, year={2003}, publisher={American Institute of Physics}, url = {https://doi.org/10.1063/1.1545718} } @article{Santos2023, author = {Flaviano José dos Santos and Nicola Marzari}, journal = prb, pages = {195122}, title = {Fermi energy determination for advanced smearing techniques}, volume = {107}, year = {2023}, url = {https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.195122} } @article{Gonze2024, title = {Variational density functional perturbation theory for metals}, author = {Gonze, Xavier and Rostami, Samare and Tantardini, Christian}, journal = prb, volume = {109}, pages = {014317}, year = {2024} } @article{Claes2022, title = {Assessing the quality of relaxation-time approximations with fully automated computations of phonon-limited mobilities}, author = {Claes, Romain and Brunin, Guillaume and Giantomassi, Matteo and Rignanese, Gian-Marco and Hautier, Geoffroy}, journal = prb, volume = {106}, issue = {9}, pages = {094302}, numpages = {6}, year = {2022}, month = {Sep}, publisher = {American Physical Society}, doi = {10.1103/PhysRevB.106.094302}, url = {https://link.aps.org/doi/10.1103/PhysRevB.106.094302} } @article{Ponce2023, title = {Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials}, volume = {107}, ISSN = {2469-9969}, url = {https://dx.doi.org/10.1103/PhysRevB.107.155424}, pages={155424}, number = {15}, journal = prb, publisher = {American Physical Society (APS)}, author = {Poncé, Samuel and Royo, Miquel and Stengel, Massimiliano and Marzari, Nicola and Gibertini, Marco}, year = {2023}, month = apr } @article{Ponce2021, title = {First-principles predictions of Hall and drift mobilities in semiconductors}, volume = {3}, ISSN = {2643-1564}, url = {https://dx.doi.org/10.1103/PhysRevResearch.3.043022}, DOI = {10.1103/physrevresearch.3.043022}, number = {4}, journal = prr, pages = {043022}, numpages = {36}, publisher = {American Physical Society (APS)}, author = {Poncé, Samuel and Macheda, Francesco and Margine, Elena Roxana and Marzari, Nicola and Bonini, Nicola and Giustino, Feliciano}, year = {2021}, month = oct } @article{Zabalo2023, title = {Natural Optical Activity from Density-Functional Perturbation Theory}, author = {Zabalo, Asier and Stengel, Massimiliano}, journal = {Phys. Rev. Lett.}, volume = {131}, issue = {8}, pages = {086902}, numpages = {6}, year = {2023}, month = {Aug}, publisher = {American Physical Society}, doi = {10.1103/PhysRevLett.131.086902}, url = {https://link.aps.org/doi/10.1103/PhysRevLett.131.086902} } @article{VanLeeuwen1999, title = {Mapping from Densities to Potentials in Time-Dependent Density-Functional Theory}, author = {van Leeuwen, R.}, journal = {Phys. Rev. Lett.}, volume = {82}, pages = {3863}, year = {1999}, doi = {10.1103/PhysRevLett.82.3863}, url = {https://doi.org/10.1103/PhysRevLett.82.3863} } @article{Botti2004, title = {Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory}, author = {Botti, Silvana and Sottile, Francesco and Vast, Nathalie and Olevano, Valerio and Reining, Lucia and Weissker, Hans-Christian and Rubio, Angel and Onida, Giovanni and Del Sole, Rodolfo and Godby, R. W.}, journal = {Phys. Rev. B}, volume = {69}, issue = {15}, pages = {155112}, year = {2004}, doi = {10.1103/PhysRevB.69.155112}, url = {https://link.aps.org/doi/10.1103/PhysRevB.69.155112} } @book{Edwards1985, title = {Handbook of Optical Constants of Solids}, author = {Edwards, D. and Philipp, H.}, isbn = {978-0-08-054721-3}, publisher = {Academic Press}, year = {1985}, doi = {10.1016/C2009-0-20920-2}, url = {https://doi.org/10.1016/C2009-0-20920-2} } @article{Azizi2024, title = {Validation of the GreenX library time-frequency component for efficient $GW$ and {RPA} calculations}, author = {Azizi, Maryam and Wilhelm, Jan and Golze, Dorothea and Delesma, Francisco A. and Panad\'es-Barrueta, Ram\'on L. and Rinke, Patrick and Giantomassi, Matteo and Gonze, Xavier}, journal = prb, volume = {109}, issue = {24}, pages = {245101}, numpages = {15}, year = {2024}, month = {Jun}, publisher = {American Physical Society}, doi = {10.1103/PhysRevB.109.245101}, url = {https://link.aps.org/doi/10.1103/PhysRevB.109.245101} } @article{Sio2019, title = {Ab initio theory of polarons: Formalism and applications}, volume = {99}, ISSN = {2469-9969}, url = {https://dx.doi.org/10.1103/PhysRevB.99.235139}, DOI = {10.1103/physrevb.99.235139}, number = {23}, journal = {Physical Review B}, publisher = {American Physical Society (APS)}, author = {Sio, Weng Hong and Verdi, Carla and Poncé, Samuel and Giustino, Feliciano}, year = {2019}, month = jun } @article{Sio2019a, title = {Polarons from First Principles, without Supercells}, volume = {122}, ISSN = {1079-7114}, url = {https://dx.doi.org/10.1103/PhysRevLett.122.246403}, DOI = {10.1103/physrevlett.122.246403}, number = {24}, journal = {Physical Review Letters}, publisher = {American Physical Society (APS)}, author = {Sio, Weng Hong and Verdi, Carla and Poncé, Samuel and Giustino, Feliciano}, year = {2019}, month = jun } @article{Falletta2022, title = {Polarons free from many-body self-interaction in density functional theory}, volume = {106}, ISSN = {2469-9969}, url = {https://dx.doi.org/10.1103/PhysRevB.106.125119}, DOI = {10.1103/physrevb.106.125119}, number = {12}, journal = {Physical Review B}, publisher = {American Physical Society (APS)}, author = {Falletta, Stefano and Pasquarello, Alfredo}, year = {2022}, month = sep } @article{Falletta2022a, title = {Many-Body Self-Interaction and Polarons}, volume = {129}, ISSN = {1079-7114}, url = {https://dx.doi.org/10.1103/PhysRevLett.129.126401}, DOI = {10.1103/physrevlett.129.126401}, number = {12}, journal = {Physical Review Letters}, publisher = {American Physical Society (APS)}, author = {Falletta, Stefano and Pasquarello, Alfredo}, year = {2022}, month = sep } @article{Li2024, title = {Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW}, volume = {295}, ISSN = {0010-4655}, url = {https://dx.doi.org/10.1016/j.cpc.2023.109003}, DOI = {10.1016/j.cpc.2023.109003}, journal = {Computer Physics Communications}, publisher = {Elsevier BV}, author = {Li, Zhenglu and Antonius, Gabriel and Chan, Yang-Hao and Louie, Steven G.}, year = {2024}, month = feb, pages = {109003} } @article{Vasilchenko2024, title = {Polarons in the cubic generalized Fr\"{o}hlich model: Spontaneous symmetry breaking}, volume = {109}, ISSN = {2469-9969}, url = {https://dx.doi.org/10.1103/PhysRevB.109.184301}, DOI = {10.1103/physrevb.109.184301}, number = {18}, journal = {Physical Review B}, publisher = {American Physical Society (APS)}, author = {Vasilchenko, Vasilii and Gonze, Xavier}, year = {2024}, month = may } @article{Lejaeghere2016, title={Reproducibility in density functional theory calculations of solids}, volume={351}, ISSN={1095-9203}, url={https://dx.doi.org/10.1126/science.aad3000}, DOI={10.1126/science.aad3000}, number={6280}, journal={Science}, publisher={American Association for the Advancement of Science (AAAS)}, author={Lejaeghere, Kurt and Bihlmayer, Gustav and Bj\"{o}rkman, Torbj\"{o}rn and Blaha, Peter and Bl\"{u}gel, Stefan and Blum, Volker and Caliste, Damien and Castelli, Ivano E. and Clark, Stewart J. and Dal Corso, Andrea and de Gironcoli, Stefano and Deutsch, Thierry and Dewhurst, John Kay and Di Marco, Igor and Draxl, Claudia and Du\l{}ak, Marcin and Eriksson, Olle and Flores-Livas, Jos\'{e} A. and Garrity, Kevin F. and Genovese, Luigi and Giannozzi, Paolo and Giantomassi, Matteo and Goedecker, Stefan and Gonze, Xavier and Gr\r{a}n\"{a}s, Oscar and Gross, E. K. U. and Gulans, Andris and Gygi, François and Hamann, D. R. and Hasnip, Phil J. and Holzwarth, N. A. W. and Iuşan, Diana and Jochym, Dominik B. and Jollet, François and Jones, Daniel and Kresse, Georg and Koepernik, Klaus and K\"{u}ç\"{u}kbenli, Emine and Kvashnin, Yaroslav O. and Locht, Inka L. M. and Lubeck, Sven and Marsman, Martijn and Marzari, Nicola and Nitzsche, Ulrike and Nordstr\"{o}m, Lars and Ozaki, Taisuke and Paulatto, Lorenzo and Pickard, Chris J. and Poelmans, Ward and Probert, Matt I. J. and Refson, Keith and Richter, Manuel and Rignanese, Gian-Marco and Saha, Santanu and Scheffler, Matthias and Schlipf, Martin and Schwarz, Karlheinz and Sharma, Sangeeta and Tavazza, Francesca and Thunstr\"{o}m, Patrik and Tkatchenko, Alexandre and Torrent, Marc and Vanderbilt, David and van Setten, Michiel J. and Van Speybroeck, Veronique and Wills, John M. and Yates, Jonathan R. and Zhang, Guo-Xu and Cottenier, Stefaan}, year={2016}, pages={aad3000}, month=mar} @article{Bosoni2023, title={How to verify the precision of density-functional-theory implementations via reproducible and universal workflows}, volume={6}, ISSN={2522-5820}, url={https://dx.doi.org/10.1038/s42254-023-00655-3}, DOI={10.1038/s42254-023-00655-3}, number={1}, journal=nrp, publisher={Springer Science and Business Media LLC}, author={Bosoni, Emanuele and Beal, Louis and Bercx, Marnik and Blaha, Peter and Bl\"{u}gel, Stefan and Br\"{o}der, Jens and Callsen, Martin and Cottenier, Stefaan and Degomme, Augustin and Dikan, Vladimir and Eimre, Kristjan and Flage-Larsen, Espen and Fornari, Marco and Garcia, Alberto and Genovese, Luigi and Giantomassi, Matteo and Huber, Sebastiaan P. and Janssen, Henning and Kastlunger, Georg and Krack, Matthias and Kresse, Georg and K\"{u}hne, Thomas D. and Lejaeghere, Kurt and Madsen, Georg K. H. and Marsman, Martijn and Marzari, Nicola and Michalicek, Gregor and Mirhosseini, Hossein and M\"{u}ller, Tiziano M. A. and Petretto, Guido and Pickard, Chris J. and Poncé, Samuel and Rignanese, Gian-Marco and Rubel, Oleg and Ruh, Thomas and Sluydts, Michael and Vanpoucke, Danny E. P. and Vijay, Sudarshan and Wolloch, Michael and Wortmann, Daniel and Yakutovich, Aliaksandr V. and Yu, Jusong and Zadoks, Austin and Zhu, Bonan and Pizzi, Giovanni}, year={2023}, month=nov, pages={45–58}} @ARTICLE{Golze2019, AUTHOR={Golze, Dorothea and Dvorak, Marc and Rinke, Patrick }, TITLE={The {GW} Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy}, JOURNAL={Frontiers in Chemistry}, VOLUME={7}, PAGES={00377}, YEAR={2019}, URL={https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2019.00377}, DOI={10.3389/fchem.2019.00377}, ISSN={2296-2646} } @article{Willis2023, author = {Willis, Joe and Claes, Romain and Zhou, Qi and Giantomassi, Matteo and Rignanese, Gian-Marco and Hautier, Geoffroy and Scanlon, David O.}, title = {Limits to Hole Mobility and Doping in Copper Iodide}, journal = chemmat, volume = {35}, number = {21}, pages = {8995-9006}, year = {2023}, doi = {10.1021/acs.chemmater.3c01628}, } @article{Rojas1995, title = {Space-Time Method for Ab Initio Calculations of Self-Energies and Dielectric Response Functions of Solids}, author = {Rojas, H. N. and Godby, R. W. and Needs, R. J.}, journal = {Phys. Rev. Lett.}, volume = {74}, issue = {10}, pages = {1827--1830}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevLett.74.1827}, url = {https://link.aps.org/doi/10.1103/PhysRevLett.74.1827} } @article{Garcia2020, author = {García, Alberto and Papior, Nick and Akhtar, Arsalan and Artacho, Emilio and Blum, Volker and Bosoni, Emanuele and Brandimarte, Pedro and Brandbyge, Mads and Cerdá, J. I. and Corsetti, Fabiano and Cuadrado, Ramón and Dikan, Vladimir and Ferrer, Jaime and Gale, Julian and García-Fernández, Pablo and García-Suárez, V. M. and García, Sandra and Huhs, Georg and Illera, Sergio and Korytár, Richard and Koval, Peter and Lebedeva, Irina and Lin, Lin and López-Tarifa, Pablo and Mayo, Sara G. and Mohr, Stephan and Ordejón, Pablo and Postnikov, Andrei and Pouillon, Yann and Pruneda, Miguel and Robles, Roberto and Sánchez-Portal, Daniel and Soler, Jose M. and Ullah, Rafi and Yu, Victor Wen-zhe and Junquera, Javier}, title = {Siesta: Recent developments and applications}, journal = jcp, volume = {152}, number = {20}, pages = {204108}, year = {2020}, month = {05}, issn = {0021-9606}, doi = {10.1063/5.0005077}, url = {https://doi.org/10.1063/5.0005077}, } eprint = {https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0005077/16745439/204108\_1\_online.pdf}, @article{Gulans2014, doi = {10.1088/0953-8984/26/36/363202}, url = {https://dx.doi.org/10.1088/0953-8984/26/36/363202}, year = {2014}, month = {aug}, publisher = {IOP Publishing}, volume = {26}, number = {36}, pages = {363202}, author = {Gulans, Andris and Kontur, Stefan and Meisenbichler, Christian and Nabok, Dmitrii and Pavone, Pasquale and Rigamonti, Santiago and Sagmeister, Stephan and Werner, Ute and Draxl, Claudia}, title = {exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory}, journal = jpcm, } @article{Steinbeck2000, title = {Enhancements to the GW space-time method}, journal = {Comput. Phys. Commun.}, volume = {125}, number = {1}, pages = {105-118}, year = {2000}, issn = {0010-4655}, doi = {https://doi.org/10.1016/S0010-4655(99)00466-X}, url = {https://www.sciencedirect.com/science/article/pii/S001046559900466X}, author = {L. Steinbeck and A. Rubio and L. Reining and M. Torrent and I.D. White and R.W. Godby}, keywords = {Electronic structure, Quasiparticle energies, Self-energy calculations, approximation}, abstract = {We describe the following new features which significantly enhance the power of the recently developed real-space imaginary-time GW scheme (Rieger et al., Comp. Phys. Commun. 117 (1999) 211) for the calculation of self-energies and related quantities of solids: (i) to fit the smoothly decaying time/energy tails of the dynamically screened Coulomb interaction and other quantities to model functions, treating only the remaining time/energy region close to zero numerically and performing the Fourier transformation from time to energy and vice versa by a combination of analytic integration of the tails and Gauss–Legendre quadrature of the remaining part and (ii) to accelerate the convergence of the band sum in the calculation of the Green's function by replacing higher unoccupied eigenstates by free electron states (plane waves). These improvements make the calculation of larger systems (surfaces, clusters, defects etc.) accessible.} } @article{Kaltak2014, title = {Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si}, author = {Kaltak, Merzuk and Klime\ifmmode \check{s}\else \v{s}\fi{}, Ji\ifmmode \check{r}\else \v{r}\fi{}\'{\i} and Kresse, Georg}, journal = prb, volume = {90}, issue = {5}, pages = {054115}, numpages = {11}, year = {2014}, month = {Aug}, publisher = {American Physical Society}, doi = {10.1103/PhysRevB.90.054115}, url = {https://link.aps.org/doi/10.1103/PhysRevB.90.054115} } @article{Ceriotti2014, title = {i-PI: A Python interface for ab initio path integral molecular dynamics simulations}, journal = cpc, volume = {185}, number = {3}, pages = {1019-1026}, year = {2014}, issn = {0010-4655}, doi = {https://doi.org/10.1016/j.cpc.2013.10.027}, url = {https://www.sciencedirect.com/science/article/pii/S001046551300372X}, author = {Michele Ceriotti and Joshua More and David E. Manolopoulos}, keywords = {Path integral, Molecular dynamics, }, abstract = {Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of these developments requires a considerable programming effort, which has hindered their adoption. Here we describe i-PI, an interface written in Python that has been designed to minimise the effort required to bring state-of-the-art path integral techniques to an electronic structure program. While it is best suited to first principles calculations and path integral molecular dynamics, i-PI can also be used to perform classical molecular dynamics simulations, and can just as easily be interfaced with an empirical forcefield code. To give just one example of the many potential applications of the interface, we use it in conjunction with the CP2K electronic structure package to showcase the importance of nuclear quantum effects in high-pressure water. Program summary Program title: i-PI Catalogue identifier: AERN_v1_0 Program summary URL: https://cpc.cs.qub.ac.uk/summaries/AERN_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 138626 No. of bytes in distributed program, including test data, etc.: 3128618 Distribution format: tar.gz Programming language: Python. Computer: Multiple architectures. Operating system: Linux, Mac OSX, Windows. RAM: Less than 256 Mb Classification: 7.7. External routines: NumPy Nature of problem: Bringing the latest developments in the modelling of nuclear quantum effects with path integral molecular dynamics to ab initio electronic structure programs with minimal implementational effort. Solution method: State-of-the-art path integral molecular dynamics techniques are implemented in a Python interface. Any electronic structure code can be patched to receive the atomic coordinates from the Python interface, and to return the forces and energy that are used to integrate the equations of motion. Restrictions: This code only deals with distinguishable particles. It does not include fermonic or bosonic exchanges between equivalent nuclei, which can become important at very low temperatures. Running time: Depends dramatically on the nature of the simulation being performed. A few minutes for short tests with empirical force fields, up to several weeks for production calculations with ab initio forces. The examples provided with the code run in less than an hour.} } @article{HjorthLarsen2017, title = {The atomic simulation environment—a Python library for working with atoms}, volume = {29}, ISSN = {1361-648X}, url = {https://dx.doi.org/10.1088/1361-648X/aa680e}, DOI = {10.1088/1361-648x/aa680e}, number = {27}, journal = jpcm, publisher = {IOP Publishing}, author = {Hjorth Larsen, Ask and Jørgen Mortensen, Jens and Blomqvist, Jakob and Castelli, Ivano E and Christensen, Rune and Dułak, Marcin and Friis, Jesper and Groves, Michael N and Hammer, Bjørk and Hargus, Cory and Hermes, Eric D and Jennings, Paul C and Bjerre Jensen, Peter and Kermode, James and Kitchin, John R and Leonhard Kolsbjerg, Esben and Kubal, Joseph and Kaasbjerg, Kristen and Lysgaard, Steen and Bergmann Maronsson, Jón and Maxson, Tristan and Olsen, Thomas and Pastewka, Lars and Peterson, Andrew and Rostgaard, Carsten and Schiøtz, Jakob and Sch\"{u}tt, Ole and Strange, Mikkel and Thygesen, Kristian S and Vegge, Tejs and Vilhelmsen, Lasse and Walter, Michael and Zeng, Zhenhua and Jacobsen, Karsten W}, year = {2017}, month = jun, pages = {273002} } @article{Yu2024, title = {Systematic assessment of various universal machine‐learning interatomic potentials}, volume = {2}, ISSN = {2940-9497}, url = {http://dx.doi.org/10.1002/mgea.58}, DOI = {10.1002/mgea.58}, number = {3}, journal = {Materials Genome Engineering Advances}, publisher = {Wiley}, author = {Yu, Haochen and Giantomassi, Matteo and Materzanini, Giuliana and Wang, Junjie and Rignanese, Gian‐Marco}, year = {2024}, pages = {e58}, month = jul } @article{Kotykhov2025, author = {Alexey S. Kotykhov and Max Hodapp and Christian Tantardini and Konstantin Kravtsov and Ivan Kruglov and Alexander V. Shapeev and Ivan S. Novikov}, journal = prb, url = {https://link.aps.org/doi/10.1103/PhysRevB.111.094438}, doi = {10.1103/PhysRevB.111.094438}, pages = {094438}, title = {Actively trained magnetic moment tensor potentials for mechanical, dynamical, and thermal properties of paramagnetic \ce{CrN}}, volume = {111}, year = {2025} } @article{Tantardinin2025, title = {Quantum modelling of magnetism in strongly correlated materials: Evaluating constrained {DFT} and the {Hubbard} model for {Y114}}, journal = cms, volume = {246}, pages = {113465}, year = {2025}, issn = {0927-0256}, doi = {https://doi.org/10.1016/j.commatsci.2024.113465}, url = {https://www.sciencedirect.com/science/article/pii/S0927025624006864}, author = {Christian Tantardini and Darina Fazylbekova and Sergey V. Levchenko and Ivan S. 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