Publications

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2023

Temperature-dependent anharmonic phonons in quantum paraelectric KTaO3 by first principles and machine-learned force fields

Ranalli, Luigi; Verdi, Carla; Monacelli, Lorenzo; Kresse, Georg; Calandra, Matteo; Franchini, Cesare

Temperature-dependent anharmonic phonons in quantum paraelectric KTaO3 by first principles and machine-learned force fields

Journal ArticleForthcomingAccepted Article

In: Advanced Quantum Technology, Forthcoming.

BibTeX | Tags: P03, P07

2022

Phase transitions of zirconia: Machine-learned force fields beyond density functional theory

Liu, Peitao; Verdi, Carla; Karsai, Ferenc; Kresse, Georg

Phase transitions of zirconia: Machine-learned force fields beyond density functional theory

Journal Article

In: Physical Review B, vol. 105, no. 6, pp. L060102, 2022.

Abstract | Links | BibTeX | Tags: P03

2021

Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials

Verdi, Carla; Karsai, Ferenc; Liu, Peitao; Jinnouchi, Ryosuke; Kresse, Georg

Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials

Journal ArticleOpen Access

In: npj Computational Materials, vol. 7, pp. 156, 2021.

Abstract | Links | BibTeX | Tags: P03

α-β phase transition of zirconium predicted by on-the-fly machine-learned force field

Liu, Peitao; Verdi, Carla; Karsai, Ferenc; Kresse, Georg

α-β phase transition of zirconium predicted by on-the-fly machine-learned force field

Journal Article

In: Physical Review Materials, vol. 5, no. 5, pp. 053804, 2021.

Abstract | Links | BibTeX | Tags: P03, pre-TACO

First-principles hydration free energies of oxygenated species at water–platinum interfaces

Jinnouchi, Ryosuke; Karsai, Ferenc; Verdi, Carla; Kresse, Georg

First-principles hydration free energies of oxygenated species at water–platinum interfaces

Journal Article

In: The Journal of Chemical Physics, vol. 154, no. 9, pp. 094107, 2021.

Abstract | Links | BibTeX | Tags: P03, pre-TACO

2020

On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations

Jinnouchi, Ryosuke; Miwa, Kazutoshi; Karsai, Ferenc; Kresse, Georg; Asahi, Ryoji

On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations

Journal Article

In: The Journal of Physical Chemistry Letters, vol. 11, no. 17, pp. 6946–6955, 2020.

Abstract | Links | BibTeX | Tags: P03, pre-TACO

2017

Polaron-Driven Surface Reconstructions

Reticcioli, Michele; Setvin, Martin; Hao, Xianfeng; Flauger, Peter; Kresse, Georg; Schmid, Michael; Diebold, Ulrike; Franchini, Cesare

Polaron-Driven Surface Reconstructions

Journal ArticleOpen Access

In: Physical Review X, vol. 7, no. 3, pp. 031053, 2017.

Abstract | Links | BibTeX | Tags: P02, P03, P07, pre-TACO