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19/05/2017: The power of not thinking: computational exfoliation of all known inorganic materials

Seminario di Dottorato in Scienza e Nanotecnologia dei Materiali

Dettagli dell'evento

Quando

19/05/2017
dalle 14:30 alle 16:00

Dove

Sala Seminari, Piano I, Edificio U5

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Relatore: Nicola Marzari - Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), Switzerland

 

 

Titolo: The power of not thinking: computational exfoliation of all known inorganic materials

 

 

Abstract

The last 30 years have seen the steady and exhilarating development of powerful quantum-simulation engines for extended systems, dedicated to the solution of the Kohn-Sham equations of density-functional theory, often augmented by density-functional perturbation theory, many-body perturbation theory, time-dependent density-functional theory, dynamical mean-field theory, and quantum Monte Carlo.
Since these simulations are performed without any experimental input or parameter they can streamline, accelerate, or replace actual physical experiments. This is a far-reaching paradigm shift, substituting the cost- and time-scaling of brick-and-mortar facilities, equipment, and personnel with those, very different, of computing engines.
Nevertheless, computational science remains anchored to a renaissance model of individual artisans gathered in a workshop, under the guidance of an established practitioner. Great benefits could follow from rethinking such model, while adopting concepts and tools from computer science for the automation, management, preservation, analytics, and dissemination of these computational efforts.
I will offer my perspective on the current state-of-the-art in the field, its power and limitations, the role and opportunities of high-throughput computing, and conclude with one fairly exciting example of our effort in exfoliating all known inorganic materials, finding in the process ~1800 novel 2D monolayers, while recovering all or most of the known ones.

 

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