Concept
Calculation in kind
Publications associées (78)
Computation of sensitivity coefficients in fixed source simulations with SERPENT2
Within the scope of the implementation of a nuclear data pipeline aiming at producing the best possible evaluated nuclear data files, a major point is the production of relevant sensitivity coefficients when including integral benchmark information. Thanks ...
Lausanne2024Accelerated Workflow for Antiperovskite-based Solid State Electrolytes
Andrea Fedrigucci, Ivano Eligio Castelli
We developed and implemented a multi-target multi-fidelity workflow to explore the chemical space of antiperovskite materials with general formula X(3)BA (X=Li, Na, Mg) and Pm-3m space group, searching for stable high-performance solid state electrolytes f ...
WILEY-V C H VERLAG GMBH2023Anomalies from the covariant derivative expansion
We revisit the calculation of chiral anomalies for global and gauge symmetries in the framework of the covariant derivative expansion (CDE). Due to the presence of UV divergences, the result is an ambiguous quantity that depends on the regularization proce ...
College Pk2023A Calculation Method for Interconnected Timber Elements Using Wood-Wood Connections
Yves Weinand, Julien Gamerro, Jean-François Bocquet
Wood-wood connections, widely used in the past, have been progressively replaced by steel fasteners in timber constructions. Currently, they can be manufactured and implemented more efficiently thanks to digital fabrication techniques. In addition, with th ...
2020Moire Flat Bands in Twisted Double Bilayer Graphene
Oleg Yazyev, Quansheng Wu, Fatemeh Haddadi
We investigate twisted double bilayer graphene (TDBG), a four-layer system composed of two AB-stacked graphene bilayers rotated with respect to each other by a small angle. Our ab initio band structure calculations reveal a considerable energy gap at the c ...
AMER CHEMICAL SOC2020From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves
Ursula Röthlisberger, Martin Peter Bircher
Exact exchange is a primordial ingredient in Kohn–Sham Density Functional Theory based Molecular Dynamics (MD) simulations whenever thermodynamic properties, kinetics, barrier heights or excitation energies have to be predicted with high accuracy. However, ...
2020Design and Analysis of Binary Fan-out Gratings based on Step-Transition Perturbation Approach
Nowadays, diffractive optical elements are used for a variety of applications because of their high design flexibility, compact size, and mass productivity. At the same time, they require having high and complex optical functionalities such as a large numb ...
SPIE-INT SOC OPTICAL ENGINEERING2019Determining the Optimal Phase-Change Material via High-Throughput Calculations
The discovery and optimization of phase-change and shape memory alloys remain a tedious and expensive process. Here a simple computational method is proposed to determine the ideal phase- change material for a given alloy composed of three elements. Using ...
2019