41 citations · 106 across the 11 of their papers we have counts for
5 papers · 1 filter
Domain-dependent surface adhesion in twisted few-layer graphene: Platform for moiré-assisted chemistry
Valerie Hsieh, Dorri Halbertal, Nathan R. Finney +13
Twisted van der Waals multilayers are widely regarded as a rich platform to access novel electronic phases, thanks to the multiple degrees of freedom such as layer thickness and tw…
A Systematic Approach to Generating Accurate Neural Network Potentials: the Case of Carbon
Yusuf Shaidu, Emine Kucukbenli, Ruggero Lot +3
Availability of affordable and widely applicable interatomic potentials is the key needed to unlock the riches of modern materials modelling. Artificial neural network based approa…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
Crystal Structure Prediction of Molecular Crystals from First Principles: Are we there yet?
Cong Huy Pham, Emine Kucukbenli, Stefano de Gironcoli
Accurate molecular crystal structure prediction is a fundamental goal in academic and industrial condensed matter research and polymorphism is arguably the biggest obstacle on the…
Projector augmented-wave and all-electron calculations across the periodic table: a comparison of structural and energetic properties
E. Kucukbenli, M. Monni, B. I. Adetunji +5
We construct a reference database of materials properties calculated using density-functional theory in the local or generalized-gradient approximation, and an all-electron or a pr…