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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 | Screw dislocation structure and mobility in body centered cubic Fe predicted by a Gaussian Approximation Potential显示文摘The plastic flow behavior of bcc transition metals up to moderate temperatures is dominated by the thermally activated glide of screw dislocations,which in turn is determined by the atomic-scale screw dislocation core structure and the associated kink-pair nucleation mechanism for glide.Modeling complex plasticity phenomena requires the simulation of many atoms and interacting dislocations and defects.These sizes are beyond the scope of first-principles methods and thus require empirical interatomic potentials.Especially for the technological important case of bcc Fe,existing empirical interatomic potentials yield spurious behavior.Here,the structure and motion of the screw dislocations in Fe are studied using a new Gaussian Approximation Potential(GAP)for bcc Fe,which has been shown to reproduce the potential energy surface predicted by density-functional theory(DFT)and many associated properties.The Fe GAP predicts a compact,non-degenerate core structure,a single-hump Peierls potential,and glide on{110},consistent with DFT results.The thermally activated motion at finite temperatures occurs by the expected kink-pair nucleation and propagation mechanism.The stress-dependent enthalpy barrier for screw motion,computed using the nudgedelastic-band method,follows closely a form predicted by standard theories with a zero-stress barrier of~1 eV,close to the experimental value of 0.84 eV,and a Peierls stress of~2 GPa consistent with DFT predictions of the Peierls potential. | Francesco Maresca Daniele Dragoni Gábor Csányi Nicola Marzari William A.Curtin | 2018 | npj Computational Materials2018，，1： | 5 |
| 3 | 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 |
| 4 | Frequency of Bicuspid Aortic Valve in Young Male Conscripts by Echocardiogram显示文摘 | Stefano Nistri Cristina Basso Chiara Marzari Paolo Mormino Gaetano Thiene | 2005 | The American Journal of Cardiology2005，，5： | 2 |
| 5 | Orbital evolution aroud irregular bodies 显示文摘 | Rossi A Marzari F Farinella P | 1999 | Earth Planets Space1999，51，： | 2 |
| 6 | Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water显示文摘Quantum mechanical simulations that include the effects of the liquid environment are highly relevant for the characterization of solid-liquid interfaces,which is crucial for the design of a wide range of devices.In this work we present a rigorous and systematic study of the band alignment of semiconductors in aqueous solutions by contrasting a range of hybrid explicit/implicit models against explicit atomistic simulations based on density-functional theory.We find that consistent results are obtained provided that the first solvation shell is treated explicitly.Interestingly,the first molecular layer of explicit water is only relevant for the pristine surfaces without dissociatively adsorbed water,hinting at the importance of saturating the surface with quantum mechanical bonds.By referencing the averaged electrostatic potentials of explicit and implicit water against vacuum,we provide absolute alignments,finding maximal differences of only~0.1–0.2 V.Furthermore,the implicit reference potential is shown to exhibit an intrinsic offset of−0.33 V with respect to vacuum,which is traced back to the absence of an explicit water surface in the implicit model.These results pave the way for accurate simulations of solid-liquid interfaces using minimalistic explicit/implicit models. | Nicolas G.Hörmann Zhendong Guo Francesco Ambrosio Oliviero Andreussi Alfredo Pasquarello Nicola Marzari | 2019 | npj Computational Materials2019，，1： | 2 |
| 7 | Ensemble density-functional theory for ab-initio molecular dynamicsof metals and finite-temperature insulators 显示文摘 | MARZARI N VANDERBILT D PAYNE M C | 1997 | Physical Review Letters1997，79，7： | 1 |
| 8 | Thermal conductivity of glasses: first-principles theory and applications显示文摘Predicting the thermal conductivity of glasses from first principles has hitherto been a very complex problem.The established Allen-Feldman and Green-Kubo approaches employ approximations with limited validity—the former neglects anharmonicity,the latter misses the quantum Bose-Einstein statistics of vibrations—and require atomistic models that are very challenging for first-principles methods.Here,we present a protocol to determine from first principles the thermal conductivityκ(T)of glasses above the plateau(i.e.,above the temperature-independent region appearing almost without exceptions in theκ(T)of all glasses at cryogenic temperatures).The protocol combines the Wigner formulation of thermal transport with convergence-acceleration techniques,and accounts comprehensively for the effects of structural disorder,anharmonicity,and Bose-Einstein statistics.We validate this approach in vitreous silica,showing that models containing less than 200 atoms can already reproduceκ(T)in the macroscopic limit.We discuss the effects of anharmonicity and the mechanisms determining the trend ofκ(T)at high temperature,reproducing experiments at temperatures where radiative effects remain negligible. | Michele Simoncelli Francesco Mauri Nicola Marzari | 2023 | npj Computational Materials2023，，1： | 1 |
| 9 | Antibodies in haystacks:how selections strategy influences the outcome of selection from molecular diversity libraries显示文摘 | LOU J MARZARI R VERZILLO V | 2001 | J Immun Methods2001，253，12： | 1 |
| 10 | Depressive symp- toms and development of coronary heart disease events : the Italian longitudinal study on aging 显示文摘 | Marzari C Maggi S Manzato E | 2005 | J Gerontol A Biol Sci Med2005，60，1： | 1 |
| 11 | Silica-alumina-supported acidic molybdenum catalysts-TPR and XRD显示文摘 | RAJAGOPAL S MARINI H J MARZARI J A MIRANDA R | 1994 | J Catal1994，147，2： | 1 |
| 12 | Silica-alumina-supported acidic molybdenum catalysts-TPR and XRD characterization显示文摘 | RAJAGOPAL S MARNIH J MARZARI J A MIRANDA R | 1994 | J Catal1994，147，2： | 1 |
| 13 | Bifunctional mechanism of pyridine hydrodenitrogenation显示文摘 | MARZARI J A RAJAGOPAL S MIRANDA R | 1995 | J Catal1995，156，2： | 1 |
| 14 | Bifunctional mechanism of pyridine hydrodenitrogenation显示文摘 | MARZARI J A RAJAGOPAL S MIRANDA R | 1995 | J Catal1995，156，2： | 1 |
| 15 | The cleavage site of C5 from man and animals as a common target for neutralizing human monoclonal antibodies: in vitro and in vivo studies 显示文摘 | Marzari R Sblattero D Macor P | 2002 | Eur J Immunol2002，32，10： | 1 |
| 16 | Bifunctional mechanism of pyridine hydrogenation 显示文摘 | Marzari J A Rajagopal S Miranda R | 1995 | J Catal1995，156，： | 1 |
| 17 | Unique carbon-nanotube field-effect transistors with asymmetric source and drain con- taets 显示文摘 | LI H ZHANG Q MARZARI N | 2008 | NanoLetters2008，8，1： | 1 |
| 18 | In vivo recombination as a tool to generate molecular diversity in phage antibody libraries显示文摘 | Jianlong Lou Marzari R | 2001 | Reviews in Molecular Biotechnology2001，74，： | 1 |
| 19 | Depressive symptoms and de- velopment of coronary heart disease events: the Italian longitudinal study on aging显示文摘 | Marzari C Maggi S Manzato E | 2005 | J Gerontol A Biol Sci Med Sci2005，60，1： | 1 |
| 20 | In vivo recombination as a tool to generate molecular diversity in phage antibody libraries 显示文摘 | Sblattero D Lou J Marzari R | 2001 | Biotechnology2001，74，： | 1 |
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