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- Argonne National LaboratoryUS75 papers
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12 papers · 1 filter
Transport properties of the Fermi hard-sphere system
Angela Mecca, Alessandro Lovato, Omar Benhar +1
The transport properties of neutron star matter play an important role in many astrophysical processes. We report the results of a calculation of the shear viscosity and thermal co…
Nanosecond Phase Transition Dynamics in Compressively Strained Epitaxial BiFeO3
Margaret P. Cosgriff, Pice Chen, Sung Su Lee +11
A highly strained BiFeO3 (BFO) thin film is transformed between phases with distinct structures and properties by nanosecond-duration applied electric field pulses. Time-resolved s…
Water on hexagonal boron nitride from diffusion Monte Carlo
Yasmine S. Al-Hamdani, Ming Ma, Dario Alfè +2
Despite a recent flurry of experimental and simulation studies, an accurate estimate of the interaction strength of water molecules with hexagonal boron nitride is lacking. Here we…
Electronic Spectra from TDDFT and Machine Learning in Chemical Space
Raghunathan Ramakrishnan, Mia Hartmann, Enrico Tapavicza +1
Due to its favorable computational efficiency time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across ch…
Transferable atomic multipole machine learning models for small organic molecules
Tristan Bereau, Denis Andrienko, O. Anatole von Lilienfeld
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular…
Crystal Structure Representations for Machine Learning Models of Formation Energies
Felix Faber, Alexander Lindmaa, O. Anatole von Lilienfeld +1
We introduce and evaluate a set of feature vector representations of crystal structures for machine learning (ML) models of formation energies of solids. ML models of atomization e…