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@article{grimme2010,
author = {S. Grimme and J. Antony and S. Ehrlich and H. Krieg},
title = {A consistent and accurate ab initio parametrization of density functional
dispersion correction ({DFT-D}) for the 94 elements {H-Pu}},
title = {A consistent and accurate ab initio parametrization of density functional dispersion correction ({DFT-D}) for the 94 elements {H-Pu}},
journal = {J. Chem. Phys.},
year = {2010},
volume = {132},
Expand All @@ -12,8 +11,7 @@ @article{grimme2010

@article{grimme2011,
author = {S. Grimme and S. Ehrlich and L. Goerigk},
title = {Effect of the Damping Function in Dispersion Corrected Density Functional
Theory},
title = {Effect of the Damping Function in Dispersion Corrected Density Functional Theory},
journal = {J. Comput. Chem.},
year = {2011},
volume = {32},
Expand Down Expand Up @@ -49,7 +47,7 @@ @article{chai2008
}

@article{johnson2006,
title={A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections},
title={A post-{Hartree}--{Fock} model of intermolecular interactions: Inclusion of higher-order corrections},
author={Johnson, Erin R and Becke, Axel D},
journal={J. Chem. Phys.},
volume={124},
Expand All @@ -62,7 +60,7 @@ @article{johnson2006
}

@article{johnson2005,
title={A post-Hartree--Fock model of intermolecular interactions},
title={A post-{Hartree}--{Fock} model of intermolecular interactions},
author={Johnson, Erin R and Becke, Axel D},
journal={J. Chem. Phys.},
volume={123},
Expand Down Expand Up @@ -114,7 +112,7 @@ @article{schroeder2015
}

@article{motamarri2020,
title = {DFT-FE – A massively parallel adaptive finite-element code for large-scale density functional theory calculations},
title = {{DFT-FE} -- A massively parallel adaptive finite-element code for large-scale density functional theory calculations},
journal = {Computer Physics Communications},
volume = {246},
pages = {106853},
Expand All @@ -129,7 +127,7 @@ @article{motamarri2020

@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}",
title = {{Siesta}: Recent developments and applications},
journal = {J. Chem. Phys.},
volume = {152},
number = {20},
Expand All @@ -145,7 +143,7 @@ @article{garcia2020

@article{sun2020,
author = {Sun, Qiming and Zhang, Xing and Banerjee, Samragni and Bao, Peng and Barbry, Marc and Blunt, Nick S. and Bogdanov, Nikolay A. and Booth, George H. and Chen, Jia and Cui, Zhi-Hao and Eriksen, Janus J. and Gao, Yang and Guo, Sheng and Hermann, Jan and Hermes, Matthew R. and Koh, Kevin and Koval, Peter and Lehtola, Susi and Li, Zhendong and Liu, Junzi and Mardirossian, Narbe and McClain, James D. and Motta, Mario and Mussard, Bastien and Pham, Hung Q. and Pulkin, Artem and Purwanto, Wirawan and Robinson, Paul J. and Ronca, Enrico and Sayfutyarova, Elvira R. and Scheurer, Maximilian and Schurkus, Henry F. and Smith, James E. T. and Sun, Chong and Sun, Shi-Ning and Upadhyay, Shiv and Wagner, Lucas K. and Wang, Xiao and White, Alec and Whitfield, James Daniel and Williamson, Mark J. and Wouters, Sebastian and Yang, Jun and Yu, Jason M. and Zhu, Tianyu and Berkelbach, Timothy C. and Sharma, Sandeep and Sokolov, Alexander Yu. and Chan, Garnet Kin-Lic},
title = "{Recent developments in the PySCF program package}",
title = {Recent developments in the {PySCF} program package},
journal = {J. Chem. Phys.},
volume = {153},
number = {2},
Expand All @@ -161,7 +159,7 @@ @article{sun2020

@article{smith2020,
author = {Smith, Daniel G. A. and Burns, Lori A. and Simmonett, Andrew C. and Parrish, Robert M. and Schieber, Matthew C. and Galvelis, Raimondas and Kraus, Peter and Kruse, Holger and Di Remigio, Roberto and Alenaizan, Asem and James, Andrew M. and Lehtola, Susi and Misiewicz, Jonathon P. and Scheurer, Maximilian and Shaw, Robert A. and Schriber, Jeffrey B. and Xie, Yi and Glick, Zachary L. and Sirianni, Dominic A. and O’Brien, Joseph Senan and Waldrop, Jonathan M. and Kumar, Ashutosh and Hohenstein, Edward G. and Pritchard, Benjamin P. and Brooks, Bernard R. and Schaefer, Henry F., III and Sokolov, Alexander Yu. and Patkowski, Konrad and DePrince, A. Eugene, III and Bozkaya, Uğur and King, Rollin A. and Evangelista, Francesco A. and Turney, Justin M. and Crawford, T. Daniel and Sherrill, C. David},
title = "{PSI4 1.4: Open-source software for high-throughput quantum chemistry}",
title = {{PSI4} 1.4: Open-source software for high-throughput quantum chemistry},
journal = {J. Chem. Phys.},
volume = {152},
number = {18},
Expand All @@ -188,7 +186,7 @@ @article{steffen2023

@article{smith2021,
author = {Smith, Daniel G. A. and Lolinco, Annabelle T. and Glick, Zachary L. and Lee, Jiyoung and Alenaizan, Asem and Barnes, Taylor A. and Borca, Carlos H. and Di Remigio, Roberto and Dotson, David L. and Ehlert, Sebastian and Heide, Alexander G. and Herbst, Michael F. and Hermann, Jan and Hicks, Colton B. and Horton, Joshua T. and Hurtado, Adrian G. and Kraus, Peter and Kruse, Holger and Lee, Sebastian J. R. and Misiewicz, Jonathon P. and Naden, Levi N. and Ramezanghorbani, Farhad and Scheurer, Maximilian and Schriber, Jeffrey B. and Simmonett, Andrew C. and Steinmetzer, Johannes and Wagner, Jeffrey R. and Ward, Logan and Welborn, Matthew and Altarawy, Doaa and Anwar, Jamshed and Chodera, John D. and Dreuw, Andreas and Kulik, Heather J. and Liu, Fang and Martínez, Todd J. and Matthews, Devin A. and Schaefer, Henry F., III and Šponer, Jiří and Turney, Justin M. and Wang, Lee-Ping and De Silva, Nuwan and King, Rollin A. and Stanton, John F. and Gordon, Mark S. and Windus, Theresa L. and Sherrill, C. David and Burns, Lori A.},
title = "{Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs}",
title = {Quantum Chemistry Common Driver and Databases ({QCDB}) and Quantum Chemistry Engine ({QCEngine}): Automation and interoperability among computational chemistry programs},
journal = {J. Chem. Phys.},
volume = {155},
number = {20},
Expand All @@ -202,7 +200,7 @@ @article{smith2021

@article{hourahine2020,
author = {Hourahine, B. and Aradi, B. and Blum, V. and Bonafé, F. and Buccheri, A. and Camacho, C. and Cevallos, C. and Deshaye, M. Y. and Dumitrică, T. and Dominguez, A. and Ehlert, S. and Elstner, M. and van der Heide, T. and Hermann, J. and Irle, S. and Kranz, J. J. and Köhler, C. and Kowalczyk, T. and Kubař, T. and Lee, I. S. and Lutsker, V. and Maurer, R. J. and Min, S. K. and Mitchell, I. and Negre, C. and Niehaus, T. A. and Niklasson, A. M. N. and Page, A. J. and Pecchia, A. and Penazzi, G. and Persson, M. P. and Řezáč, J. and Sánchez, C. G. and Sternberg, M. and Stöhr, M. and Stuckenberg, F. and Tkatchenko, A. and Yu, V. W.-z. and Frauenheim, T.},
title = "{DFTB+, a software package for efficient approximate density functional theory based atomistic simulations}",
title = {{DFTB+}, a software package for efficient approximate density functional theory based atomistic simulations},
journal = {J. Chem. Phys.},
volume = {152},
number = {12},
Expand Down Expand Up @@ -266,7 +264,7 @@ @article{caldeweyher2019
}

@article{kedward2022,
title={The state of Fortran},
title={The state of {Fortran}},
author={Kedward, Laurence J and Aradi, Balint and {\v{C}}ert{\'\i}k, Ond{\v{r}}ej and Curcic, Milan and Ehlert, Sebastian and Engel, Philipp and Goswami, Rohit and Hirsch, Michael and Lozada-Blanco, Asdrubal and Magnin, Vincent and Markus, Arjen and Pagone, Emanuele and Pribec, Ivan and Richardson, Brad and Snyder, Harris and Urban, John and Vandenplas, J{\'e}r{\'e}mie},
journal={Comput. Sci. Eng.},
volume={24},
Expand All @@ -279,7 +277,7 @@ @article{kedward2022
}

@article{larsen2017,
title={The atomic simulation environment—a Python library for working with atoms},
title={The atomic simulation environment—a {Python} library for working with atoms},
author={Larsen, Ask Hjorth and Mortensen, Jens J{\o}rgen and Blomqvist, Jakob and Castelli, Ivano E and Christensen, Rune and Du{\l}ak, Marcin and Friis, Jesper and Groves, Michael N and Hammer, Bj{\o}rk and Hargus, Cory and Hermes, Eric D and Jennings, Paul C and Jensen, Peter Bjerre and Kermode, James and Kitchin, John R and Kolsbjerg, Esben Leonhard and Kubal, Joseph and Kaasbjerg, Kristen and Lysgaard, Steen and Maronsson, J{\'o}n Bergmann and Maxson, Tristan and Olsen, Thomas and Pastewka, Lars and Peterson, Andrew and Rostgaard, Carsten and Schi{\o}tz, 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},
journal={J. Phys.: Condens. Matter},
volume={29},
Expand All @@ -292,7 +290,7 @@ @article{larsen2017
}

@article{wittmann2024,
title={Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series},
title={Extension of the {D3} and {D4} London Dispersion Corrections to the full Actinides Series},
author={Wittmann, Lukas and Gordiy, Igor and Friede, Marvin and Helmich-Paris, Benjamin and Grimme, Stefan and Hansen, Andreas and Bursch, Markus},
journal={Phys. Chem. Chem. Phys.},
year={2024},
Expand Down Expand Up @@ -325,7 +323,7 @@ @article{yu2024
}

@misc{wu2024,
title={Enhancing GPU-acceleration in the Python-based Simulations of Chemistry Framework},
title={Enhancing {GPU}-acceleration in the {Python}-based Simulations of Chemistry Framework},
author={Xiaojie Wu and Qiming Sun and Zhichen Pu and Tianze Zheng and Wenzhi Ma and Wen Yan and Xia Yu and Zhengxiao Wu and Mian Huo and Xiang Li and Weiluo Ren and Sheng Gong and Yumin Zhang and Weihao Gao},
year={2024},
eprint={2404.09452},
Expand All @@ -336,7 +334,7 @@ @misc{wu2024
}

@misc{ju2024,
title={Acceleration without Disruption: DFT Software as a Service},
title={Acceleration without Disruption: {DFT} Software as a Service},
author={Fusong Ju and Xinran Wei and Lin Huang and Andrew J. Jenkins and Leo Xia and Jia Zhang and Jianwei Zhu and Han Yang and Bin Shao and Peggy Dai and Ashwin Mayya and Zahra Hooshmand and Alexandra Efimovskaya and Nathan A. Baker and Matthias Troyer and Hongbin Liu},
year={2024},
eprint={2406.11185},
Expand Down

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