311 citations · 351 across the 8 of their papers we have counts for
8 papers
Learning to Converge: Warm-Starting DFTB Self-Consistent Charges with Machine Learning
Maximilian L. Ach, Karsten Reuter, Chiara Panosetti
Semiempirical electronic structure methods such as Density-Functional Tight-Binding (DFTB) offer a computationally efficient approach to molecular and materials simulations, bridgi…
Adaptive Slater Koster Parameters: Crossing Oxidation States with Density Functional Tight Binding
Yihua Song, Artem Samtsevych, Anton Beiersdorfer +4
We propose to adapt the confined pseudo-atomic orbitals underpinning the precalculated Slater-Koster (SK) interaction tables in Density Functional Tight Binding (DFTB) to local ato…
Determination of Density Functional Tight Binding Models for Cerium-containing Materials
Nir Goldman, Artem Samtsevych, Chiara Panosetti
We have developed Density Functional Tight Binding models for cerium and cerium oxide with generalized gradient approximation and hybrid functionals that accurately predict the ele…
The intrinsic electrostatic dielectric behaviour of graphite anodes in Li-ion batteries -- across the entire functional range of charge
Simon Anniés, Christoph Scheurer, Chiara Panosetti
Lithium-graphite intercalation compounds (Li-GICs) are the most common anode material for modern Li-ion batteries. However, the dielectric response of this material in the electros…
Revisiting the storage capacity limit of graphite battery anodes: spontaneous lithium overintercalation at ambient pressure
Cristina Grosu, Chiara Panosetti, Steffen Merz +5
The market quest for fast-charging, safe, long-lasting and performant batteries drives the exploration of new energy storage materials, but also promotes fundamental investigations…
A Practical Guide to Surface Kinetic Monte Carlo Simulations
Mie Andersen, Chiara Panosetti, Karsten Reuter
This review article is intended as a practical guide for newcomers to the field of kinetic Monte Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently…