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@article{gubaev2019accelerating,
title={Accelerating high-throughput searches for new alloys with active learning of interatomic potentials},
author={Gubaev, Konstantin and Podryabinkin, Evgeny V and Hart, Gus LW and Shapeev, Alexander V},
journal={Computational Materials Science},
volume={156},
pages={148--156},
year={2019},
publisher={Elsevier}
}
@article{gubaev2018machine,
title={Machine learning of molecular properties: Locality and active learning},
author={Gubaev, Konstantin and Podryabinkin, Evgeny V and Shapeev, Alexander V},
journal={The Journal of chemical physics},
volume={148},
number={24},
pages={241727},
year={2018},
publisher={AIP Publishing}
}
@article{shapeev2016moment,
title={Moment tensor potentials: A class of systematically improvable interatomic potentials},
author={Shapeev, Alexander V},
journal={Multiscale Modeling \& Simulation},
volume={14},
number={3},
pages={1153--1173},
year={2016},
publisher={SIAM}
}
@article{podryabinkin2017active,
title={Active learning of linearly parametrized interatomic potentials},
author={Podryabinkin, Evgeny V and Shapeev, Alexander V},
journal={Computational Materials Science},
volume={140},
pages={171--180},
year={2017},
publisher={Elsevier}
}
@article{kitchin2008modeling,
title={Modeling materials using density functional theory},
author={Kitchin, John},
journal={Boston, Free Software Foundation},
year={2008}
}
@article{kresse1996software,
title={Software {VASP}, vienna (1999)},
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@article{PhysRev.136.B864,
title = {Inhomogeneous Electron Gas},
author = {Hohenberg, P. and Kohn, W.},
journal = {Phys. Rev.},
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issue = {3B},
pages = {B864--B871},
numpages = {0},
year = {1964},
month = {Nov},
publisher = {American Physical Society},
doi = {10.1103/PhysRev.136.B864},
url = {https://link.aps.org/doi/10.1103/PhysRev.136.B864}
}
@misc{Nelson2018aBuild,
author = {Lance Nelson},
title = {{aBuild}: Python package for automating first-principles calculations and constructing materials models},
month = {Nov},
year = {2018},
url = {https://github.com/lancejnelson/aBuild.git}
}
@misc{Harris2019aBuildRef,
author = {Lydia Harris, Eli Harris},
title = {{aBuildReferenceGuide}: a reference guide to bash, git, {aBuild}, etc.},
month = {april},
year = {2019},
url = {https://github.com/lydiash/aBuildReferenceGuide}
}
@article{kohn1999nobel,
title={Nobel Lecture: Electronic structure of matter—wave functions and density functionals},
author={Kohn, Walter},
journal={Reviews of Modern Physics},
volume={71},
number={5},
pages={1253},
year={1999},
publisher={APS}
}
@book{sholl2011density,
title={Density functional theory: a practical introduction},
author={Sholl, David and Steckel, Janice A},
year={2011},
publisher={John Wiley \& Sons}
}
@article{kresse1999ultrasoft,
title={From ultrasoft pseudopotentials to the projector augmented-wave method},
author={Kresse, Georg and Joubert, D},
journal={Physical Review B},
volume={59},
number={3},
pages={1758},
year={1999},
publisher={APS}
}
@misc{shewchuk1994introduction,
title={An introduction to the conjugate gradient method without the agonizing pain},
author={Shewchuk, Jonathan Richard and others},
year={1994},
publisher={Carnegie-Mellon University. Department of Computer Science}
}
@book{kittel1976introduction,
title={Introduction to solid state physics},
author={Kittel, Charles and McEuen, Paul and McEuen, Paul},
volume={8},
year={1976},
publisher={Wiley New York}
}
@article{curtarolo2012aflowlib,
title={{AFLOWLIB. ORG}: A distributed materials properties repository from high-throughput ab initio calculations},
author={Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H and Nelson, Lance J and Hart, Gus LW and Sanvito, Stefano and Buongiorno-Nardelli, Marco and others},
journal={Computational Materials Science},
volume={58},
pages={227--235},
year={2012},
publisher={Elsevier}
}
@article{kohn1965self,
title={Self-consistent equations including exchange and correlation effects},
author={Kohn, Walter and Sham, Lu Jeu},
journal={Physical review},
volume={140},
number={4A},
pages={A1133},
year={1965},
publisher={APS}
}
@article{PhysRevB.50.17953,
title = {Projector augmented-wave method},
author = {Bl\"ochl, P. E.},
journal = {Phys. Rev. B},
volume = {50},
issue = {24},
pages = {17953--17979},
numpages = {0},
year = {1994},
month = {Dec},
publisher = {American Physical Society},
doi = {10.1103/PhysRevB.50.17953},
url = {https://link.aps.org/doi/10.1103/PhysRevB.50.17953}
}
@article{wisesa2016efficient,
title={Efficient generation of generalized Monkhorst-Pack grids through the use of informatics},
author={Wisesa, Pandu and McGill, Kyle A and Mueller, Tim},
journal={Physical Review B},
volume={93},
number={15},
pages={155109},
year={2016},
publisher={APS}
}
@misc{glazoff2016comparison,
title={Comparison of Nuclear Fuels for {TREAT}: $\mathrm{UO}_2$ versus $\mathrm{U}_3\mathrm{O}_8$},
author={Glazoff, Michael V and van Rooyen, Isabella J and Coryell, Benjamin D and Parga, Clemente J},
year={2016},
publisher={May}
}
@article{meredig2010method,
title={Method for locating low-energy solutions within {DFT+ U}},
author={Meredig, B and Thompson, A and Hansen, HA and Wolverton, C and Van de Walle, A},
journal={Physical Review B},
volume={82},
number={19},
pages={195128},
year={2010},
publisher={APS}
}
@article{clark2010screened,
title={Screened exchange density functional applied to solids},
author={Clark, Stewart J and Robertson, John},
journal={Physical Review B},
volume={82},
number={8},
pages={085208},
year={2010},
publisher={APS}
}
@article{perdew1985density,
title={Density functional theory and the band gap problem},
author={Perdew, John P},
journal={International Journal of Quantum Chemistry},
volume={28},
number={S19},
pages={497--523},
year={1985},
publisher={Wiley Online Library}
}