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Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials
Carla Verdi, Ferenc Karsai, Peitao Liu, Ryosuke Jinnouchi, Kresse Georg (2021). Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials. npj Computational Materials, 7(1), DOI: 10.1038/s41524-021-00630-5.
Article186 days agoDescriptors representing two- and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials
Ryosuke Jinnouchi, Ferenc Karsai, Carla Verdi, Ryoji Asahi, Kresse Georg (2020). Descriptors representing two- and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials. The Journal of Chemical Physics, 152(23), DOI: 10.1063/5.0009491.
Article186 days agoPhase transitions of zirconia: Machine-learned force fields beyond density functional theory
Peitao Liu, Carla Verdi, Ferenc Karsai, Kresse Georg (2022). Phase transitions of zirconia: Machine-learned force fields beyond density functional theory. Physical review. B./Physical review. B, 105(6), DOI: 10.1103/physrevb.105.l060102.
Article179 days agoCombining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111)
Peitao Liu, Jian-Tao Wang, Noah Avargues, Carla Verdi, Andreas Singraber, Ferenc Karsai, Xing‐Qiu Chen, Kresse Georg (2023). Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111). Physical Review Letters, 130(7), DOI: 10.1103/physrevlett.130.078001.
Article179 days agoQuantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theory
Carla Verdi, Luigi Ranalli, Cesare Franchini, Kresse Georg (2023). Quantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theory. Physical Review Materials, 7(3), DOI: 10.1103/physrevmaterials.7.l030801.
Article179 days ago