312 citations · 595 across the 8 of their papers we have counts for
8 papers
On the Quality of Uncertainty Estimates from Neural Network Potential Ensembles
Leonid Kahle, Federico Zipoli
Neural network potentials (NNPs) combine the computational efficiency of classical interatomic potentials with the high accuracy and flexibility of the ab initio methods used to cr…
Electrolytes for Li-ion all-solid-state batteries: a first-principles comparative study of Li10GeP2O12 and Li10GeP2S12 in the LISICON and LGPS phases
Giuliana Materzanini, Leonid Kahle, Aris Marcolongo +1
In this work we address Li-ion diffusion in thio-LISICON materials and in their oxide counterparts, exploring both the orthorhombic and tetragonal phases of Li10GeP2S12(LGPS) and L…
Li4-xGe1-xPxO4 a potential solid-state electrolyte for all-oxide microbatteries
E. Gilardi, G. Materzanini, L. Kahle +7
Solid-state electrolytes for Li-ion batteries are attracting growing interest as they allow building safer batteries, also using lithium metal anodes. Here we studied a compound in…
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
Sebastiaan. P. Huber, Spyros Zoupanos, Martin Uhrin +19
The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developm…
The solid-state Li-ion conductor LiTaO: A combined computational and experimental study
Leonid Kahle, Xi Cheng, Tobias Binninger +8
We study the oxo-hexametallate LiTaO with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of 0.29 eV a…
High-throughput computational screening for solid-state Li-ion conductors
Leonid Kahle, Aris Marcolongo, Nicola Marzari
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-s…
Unsupervised landmark analysis for jump detection in molecular dynamics simulations
Leonid Kahle, Albert Musaelian, Nicola Marzari +1
Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states of t…
Modeling lithium-ion solid-state electrolytes with a pinball model
Leonid Kahle, Aris Marcolongo, Nicola Marzari
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are ful…