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您的检索式：作者名="Antimo Marrazzo"
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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 | Automated high-throughput Wannierisation显示文摘Maximally-localised Wannier functions(MLWFs)are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build accurate tight-binding models for scale-bridging simulations.At the same time,high-throughput(HT)computational materials design is an emergent field that promises to accelerate reliable and cost-effective design and optimisation of new materials with target properties.The use of MLWFs in HT workflows has been hampered by the fact that generating MLWFs automatically and robustly without any user intervention and for arbitrary materials is,in general,very challenging.We address this problem directly by proposing a procedure for automatically generating MLWFs for HT frameworks.Our approach is based on the selected columns of the density matrix method and we present the details of its implementation in an AiiDA workflow.We apply our approach to a dataset of 200 bulk crystalline materials that span a wide structural and chemical space.We assess the quality of our MLWFs in terms of the accuracy of the band-structure interpolation that they provide as compared to the band-structure obtained via full first-principles calculations.Finally,we provide a downloadable virtual machine that can be used to reproduce the results of this paper,including all first-principles and atomistic simulations as well as the computational workflows. | Valerio Vitale Giovanni Pizzi Antimo Marrazzo Jonathan R.Yates Nicola Marzari Arash A.Mostofi | 2020 | npj Computational Materials2020，，1： | 4 |
| 3 | Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows显示文摘The automation of ab initio simulations is essential in view of performing high-throughput(HT)computational screenings oriented to the discovery of novel materials with desired physical properties.In this work,we propose algorithms and implementations that are relevant to extend this approach beyond density functional theory(DFT),in order to automate many-body perturbation theory(MBPT)calculations.Notably,an algorithm pursuing the goal of an efficient and robust convergence procedure for GW and BSE simulations is provided,together with its implementation in a fully automated framework.This is accompanied by an automatic GW band interpolation scheme based on maximally localized Wannier functions,aiming at a reduction of the computational burden of quasiparticle band structures while preserving high accuracy.The proposed developments are validated on a set of representative semiconductor and metallic systems. | Miki Bonacci Junfeng Qiao Nicola Spallanzani Antimo Marrazzo Giovanni Pizzi Elisa Molinari Daniele Varsano Andrea Ferretti Deborah Prezzi | 2023 | npj Computational Materials2023，，1： | 0 |
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