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We develop a multi-step workflow for the discovery of conventional superconductors, starting with a Bardeen Cooper Schrieffer inspired pre-screening of 1736 materials with high Debye temperature and electronic density of states.
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Structural phase evolution and superconductivity in the non-stoichiometric intermetallic compound niobium diboride
Ren, Z.-A., Kuroiwa, S., Tomita, Y. & Akimitsu, J · 2008
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Perdew, J. P. et al · 2008
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Choi, H. J., Louie, S. G. & Cohen, M. L · 2009
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Klimeš, J., Bowler, D. R. & Michaelides, A · 2009
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Zarifi, N., Bi, T., Liu, H. & Zurek, E · 2018
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Drzazga, E., Domagalska, I., Jarosik, M., Szczeniak, R. & Kalaga, J · 2018
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Novel triadius-like n4 specie of iron nitride compounds under high pressure
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Choudhary, K., DeCost, B. & Tavazza, F · 2018
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High-pressure crystal structures and superconductivity of stannane (snh4)
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Cooper, L. N. & Feldman, D · 2010
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Effect of spin-orbit coupling on the electron-phonon interaction of the superconductors pb and tl
Heid, R., Bohnen, K.-P., Sklyadneva, I. Y. & Chulkov, E · 2010
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On the possibility of mgb2-like superconductivity in potassium hexaboride
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Recent advances in high-throughput superconductivity research
Yuan, J., Stanev, V., Gao, C., Takeuchi, I. & Jin, K · 2019
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Ab initio approach and its impact on superconductivity
Duan, D., Yu, H., Xie, H. & Cui, T · 2019
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Accelerated discovery of efficient solar cell materials using quantum and machine-learning methods
Choudhary, K. et al · 2019
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High-throughput discovery of topologically non-trivial materials using spin-orbit spillage
Choudhary, K., Garrity, K. F. & Tavazza, F · 2019
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Convergence and machine learning predictions of monkhorst-pack k-points and plane-wave cut-off in high-throughput dft calculations
Choudhary, K. & Tavazza, F · 2019
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Structural, electronic, elastic and mechanical properties of nbc-based compounds: First-principles calculations
Hong, D., Zeng, W., Liu, F.-S., Tang, B. & Liu, Q.-J · 2019
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Graph networks as a universal machine learning framework for molecules and crystals
Chen, C., Ye, W., Zuo, Y., Zheng, C. & Ong, S. P · 2019
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Pytorch: An imperative style, high-performance deep learning library
Paszke, A. et al · 2019
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Deep graph library: Towards efficient and scalable deep learning on graphs
Wang, M. et al · 2019
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Superconducting hydrides under pressure
Pickard, C. J., Errea, I. & Eremets, M. I · 2020
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Stability and superconductivity of lanthanum and yttrium decahydrides
Shipley, A. M., Hutcheon, M. J., Johnson, M. S., Needs, R. J. & Pickard, C. J · 2020
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Predicting novel superconducting hydrides using machine learning approaches
Hutcheon, M. J., Shipley, A. M. & Needs, R. J · 2020
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Benchmark of density functional theory for superconductors in elemental materials
Kawamura, M., Hizume, Y. & Ozaki, T · 2020
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The joint automated repository for various integrated simulations (jarvis) for data-driven materials design
Choudhary, K. et al · 2020
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Computational search for magnetic and non-magnetic 2d topological materials using unified spin–orbit spillage screening
Choudhary, K., Garrity, K. F., Jiang, J., Pachter, R. & Tavazza, F · 2020
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High-throughput density functional perturbation theory and machine learning predictions of infrared, piezoelectric, and dielectric responses
Choudhary, K. et al · 2020
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Density functional theory-based electric field gradient database
Choudhary, K., Ansari, J. N., Mazin, I. I. & Sauer, K. L · 2020
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Combining eliashberg theory with density functional theory for the accurate prediction of superconducting transition temperatures and gap functions
Sanna, A., Pellegrini, C. & Gross, E · 2020
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Superconductivity of lah 10 and lah 16 polyhydrides
Kruglov, I. A. et al · 2020
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Superconducting atmospheric structure and pressure-induced novel phases of cobalt mononitride
Li, Q. & Chen, L · 2020
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Theoretical dissection of superconductivity in two-dimensional honeycomb borophene oxide b2o crystal with a high stability
Yan, L. et al · 2020
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Quantum espresso toward the exascale
Giannozzi, P. et al · 2020
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High-throughput discovery of high-temperature conventional superconductors
Shipley, A. M., Hutcheon, M. J., Needs, R. J. & Pickard, C. J · 2021
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Atomistic line graph neural network for improved materials property predictions
Choudhary, K. & DeCost, B · 2021
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High-throughput search for magnetic topological materials using spin-orbit spillage, machine learning, and experiments
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Fermi surface in la-based cuprate superconductors from compton scattering imaging
Yamase, H., Sakurai, Y., Fujita, M., Wakimoto, S. & Yamada, K · 2021
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Superconductivity and topological properties of mgb 2-type diborides from first principles
An, Y. et al · 2021
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Superconductivity in centrosymmetric topological superconductor candidate tac
Yan, D. Y. et al · 2021
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