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Multi-code Benchmark on Simulated Ti K-edge X-ray Absorption Spectra of Ti-O Compounds
Fanchen Meng, Benedikt Maurer, Fabian Peschel +7
X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulate…
Decoding Structure-Spectrum Relationships with Physically Organized Latent Spaces
Zhu Liang, Matthew R. Carbone, Wei Chen +5
A new semi-supervised machine learning method for the discovery of structure-spectrum relationships is developed and demonstrated using the specific example of interpreting X-ray a…
Uncertainty-aware predictions of molecular X-ray absorption spectra using neural network ensembles
Animesh Ghose, Mikhail Segal, Fanchen Meng +7
As machine learning (ML) methods continue to be applied to a broad scope of problems in the physical sciences, uncertainty quantification is becoming correspondingly more important…
Data-driven Approach to Parameterize SCAN+U for an Accurate Description of 3d Transition Metal Oxide Thermochemistry
Nongnuch Artrith, José Antonio Garrido Torres, Alexander Urban +1
Semi-local DFT methods exhibit significant errors for the phase diagrams of transition-metal oxides that are caused by an incorrect description of molecular oxygen and the large se…
Charge Localization and Ordering in AMnO Hollandite Group Oxides: Impact of Density Functional Theory Approaches
Merzuk Kaltak, Marivi Fernandez-Serra, Mark S Hybertsen
The phases of AMnO hollandite group oxides emerge from the competition between ionic interactions, Jahn-Teller effects, charge ordering, and magnetic interactions. T…
Binding energies and spatial structures of small carrier complexes in monolayer transition metal dichalcogenides via diffusion Monte Carlo
Matthew Z. Mayers, Timothy C. Berkelbach, Mark S. Hybertsen +1
Ground state diffusion Monte Carlo is used to investigate the binding energies and carrier probability distributions of excitons, trions, and biexcitons in a variety of two-dimensi…