Parallel Hybrid Simulations of Block Copolymer Nanocomposites using Coarray Fortran

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Accurate isogeometric methods for trimmed shell structures

Shell elements derived from the Kirchhoff-Love theory have experienced a renaissance in the Finite Element community since the advent of isogeometric analysis. Despite numerous promising advancements in the field, several questions need to be addressed to ...

EPFL2021

Self-consistent simulation of multi-component plasma turbulence and neutral dynamics in the tokamak boundary

André Calado Coroado

The interaction between neutral particles and the plasma plays a key role in determining the dynamics of the tokamak boundary that, in turn, significantly impact the overall performance of the device. Leveraging the work in Wersal and Ricci [Nucl. Fusion 5 ...

EPFL2021

Fundamental study on microlayer dynamics in nucleate boiling

Lubomír Bures

Dynamics of nucleate boiling are strongly affected by the formation and behaviour of the microlayer, a layer of liquid underneath growing bubbles. As a result of its minute thickness, very high heat fluxes occur within the microlayer and its evaporation co ...

EPFL2021

Turbulence in the scrape-off layer of double-null tokamak configurations

Carrie Fiona Beadle

Understanding the turbulent dynamics in the outermost region of the tokamak is essential to predict and control the heat and particle loads to the vessel wall, a crucial problem for the entire fusion program. In this thesis, the problem is approached via t ...

EPFL2021

Atomistic modeling of the solid-liquid interface of metals and alloys

Edoardo Baldi

Solidification is a phase transformation of utmost importance in material science, for it largely controls materials' microstructure on which a wide range of mechanical properties depends. Almost every human artifact undergoes a transformation that leads t ...

EPFL2020

Unfolding the prospects of computational (bio)materials modeling

Ignacio Pagonabarraga Mora

In this perspective communication, we briefly sketch the current state of computational (bio)material research and discuss possible solutions for the four challenges that have been increasingly identified within this community: (i) the desire to develop a ...

AMER INST PHYSICS2020

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

Sebastiaan Philippe Huber, Nicolas Frank Mounet, Nicola Marzari, Fernando Gargiulo, Andrea Cepellotti, Giovanni Pizzi, Leonid Kahle, Aliaksandr Yakutovich, Andrius Merkys, Martin Uhrin, Snehal Pramod Kumbhar, Spyros Zoupanos, Boris Kozinsky, Christoph Leopold Talirz, Elsa Passaro, Conrad Johnston, Casper Welzel Andersen, Carl Simon Adorf, Francisco Fernando Ramirez

The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations and d ...

2020

Materials Cloud, a platform for open computational science

Sebastiaan Philippe Huber, Nicola Marzari, Fernando Gargiulo, Giovanni Pizzi, Aliaksandr Yakutovich, Berend Smit, Martin Uhrin, Snehal Pramod Kumbhar, Spyros Zoupanos, Christoph Leopold Talirz, Elsa Passaro, Casper Welzel Andersen, Daniele Passerone

Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts (1) archival and dissemination services for raw and curated data, together with their ...

2020

The ONETEP linear-scaling density functional theory program

Edward Baxter Linscott

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spa ...

AMER INST PHYSICS2020

SAT-Sweeping Enhanced for Logic Synthesis

Giovanni De Micheli, Luca Gaetano Amarù, Eleonora Testa

SAT-sweeping is a powerful method for simplifying logic networks. It consists of merging gates that are proven equivalent (up to complementation) by running simulation and SAT solving in synergy. SAT-sweeping is used in both verification and synthesis appl ...

IEEE2020

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