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您的检索式：作者名="E.Castelli"
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| 1 | Precision and efficiency in solid-state pseudopotential calculations显示文摘Despite the enormous success and popularity of density-functional theory,systematic verification and validation studies are still limited in number and scope.Here,we propose a protocol to test publicly available pseudopotential libraries,based on several independent criteria including verification against all-electron equations of state and plane-wave convergence tests for phonon frequencies,band structure,cohesive energy and pressure.Adopting these criteria we obtain curated pseudopotential libraries(named SSSP or standard solid-state pseudopotential libraries),that we target for high-throughput materials screening(“SSSP efficiency”)and high-precision materials modelling(“SSSP precision”).This latter scores highest among open-source pseudopotential libraries available in theΔ-factor test of equations of states of elemental solids. | Gianluca Prandini Antimo Marrazzo Ivano E.Castelli Nicolas Mounet Nicola Marzari | 2018 | npj Computational Materials2018，，1： | 5 |
| 2 | Machine-learning structural and electronic properties of metal halide perovskites using a hierarchical convolutional neural network显示文摘The development of statistical tools based on machine learning(ML)and deep networks is actively sought for materials design problems.While structure-property relationships can be accurately determined using quantum mechanical methods,these firstprinciples calculations are computationally demanding,limiting their use in screening a large set of candidate structures.Herein,we use convolutional neural networks to develop a predictive model for the electronic properties of metal halide perovskites(MHPs)that have a billions-range materials design space.We show that a well-designed hierarchical ML approach has a higher fidelity in predicting properties of the MHPs compared to straight-forward methods. | Wissam A.Saidi Waseem Shadid Ivano E.Castelli | 2020 | npj Computational Materials2020，，1： | 5 |
| 3 | The number of lymph nodes examined and staging accuracy in renal cell carcinoma显示文摘 | C.Terrone S.Guercio S.De Luca M.Poggio E.Castelli C.Scoffone R.Tarabuzzi R.M.Scarpa D.Fontana S.Rocca Rossetti | 2003 | BJU International2003，，： | 1 |
| 4 | Structural and chemical mechanisms governing stability of inorganic Janus nanotubes显示文摘One-dimensional inorganic nanotubes hold promise for technological applications due to their distinct physical/chemical properties,but so far advancements have been hampered by difficulties in producing single-wall nanotubes with a well-defined radius.In this work we investigate,based on Density Functional Theory(DFT),the formation mechanism of 135 different inorganic nanotubes formed by the intrinsic self-rolling driving force found in asymmetric 2D Janus sheets.We show that for isovalent Janus sheets,the lattice mismatch between inner and outer atomic layers is the driving force behind the nanotube formation,while in the non-isovalent case it is governed by the difference in chemical bond strength of the inner and outer layer leading to steric effects.From our pool of candidate structures we have identified more than 100 tubes with a preferred radius below 35Å,which we hypothesize can display distinctive properties compared to their parent 2D monolayers.Simple descriptors have been identified to accelerate the discovery of small-radius tubes and a Bayesian regression approach has been implemented to assess the uncertainty in our predictions on the radius. | Felix T.Bölle August E.G.Mikkelsen Kristian S.Thygesen Tejs Vegge Ivano E.Castelli | 2021 | npj Computational Materials2021，，1： | 0 |
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