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Automated all-functionals infrared and Raman spectra
Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture... -
Nonempirical semilocal density functionals for correcting the self-interactio...
Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at... -
Self-interaction and transport of solvated electrons in molten salts
The dynamics of (few) electrons dissolved in an ionic fluid—as when a small amount of metal is added to a solution while upholding its electronic insulation—manifests... -
Hydrodynamic finite-size scaling of the thermal conductivity in glasses
In the past few years, the theory of thermal transport in amorphous solids has been substantially extended beyond the Allen-Feldman model. The resulting formulation, based on... -
Automated all-functionals infrared and Raman spectra
Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture... -
Dynamics of the charge transfer to solvent process in aqueous iodide
Charge-transfer-to-solvent states in aqueous halides are ideal systems for studying the electron-transfer dynamics to the solvent involving a complex interplay between... -
Complexity of many-body interactions in transition metals via machine-learned...
This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we... -
On the sign of the linear magnetoelectric coefficient in Cr₂O₃
We establish the sign of the linear magnetoelectric (ME) coefficient, α, in chromia, Cr₂O₃. Cr₂O₃ is the prototypical linear ME material, in which an electric (magnetic) field... -
The initial stages of cement hydration at the molecular level
Cement hydration is crucial for the strength development of cement-based materials; however, the mechanism that underlies this complex reaction remains poorly understood at the... -
Non-equilibrium nature of fracture determines the crack path
A high-fidelity neural network-based force field (NN-F³) is developed to cover the space of strain states up to material failure and the non-equilibrium, intermediate nature of... -
Non-equilibrium nature of fracture determines the crack path
A high-fidelity neural network-based force field (NN-F³) is developed to cover the space of strain states up to material failure and the non-equilibrium, intermediate nature of... -
Phonon promoted charge density wave in topological kagome metal ScV₆Sn₆
Charge density wave (CDW) orders in vanadium-based kagome metals have recently received tremendous attention, yet their origin remains a topic of debate. The discovery of... -
Surface segregation in high-entropy alloys from alchemical machine learning: ...
High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently,... -
Surface segregation in high-entropy alloys from alchemical machine learning: ...
High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently,... -
Efficient periodic resolution-of-the-identity Hartree-Fock exchange method wi...
Simulations of condensed matter systems at the hybrid density functional theory (DFT) level pose significant computational challenges. The elevated costs arise from the... -
An anisotropic lattice Boltzmann - phase field model for dendrite growth and ...
In this paper, we proposed a model coupling the lattice Boltzmann and the phase field methods with anisotropic effects is proposed, which is used to numerically describe the... -
Calculation of screened Coulomb interaction parameters for the charge-disprop...
We calculate the screened electron-electron interaction for the charge-disproportionated insulator CaFeO₃ using the constrained random-phase approximation (cRPA). While in many... -
A bridge between trust and control: Computational workflows meet automated ba...
Compliance with good research data management practices means trust in the integrity of the data, and it is achievable by a full control of the data gathering process. In this... -
A bridge between trust and control: Computational workflows meet automated ba...
Compliance with good research data management practices means trust in the integrity of the data, and it is achievable by a full control of the data gathering process. In this... -
Mechanism of charge transport in lithium thiophosphate
Lithium ortho-thiophosphate (Li₃PS₄) has emerged as a promising candidate for solid-state-electrolyte batteries, thanks to its highly conductive phases, cheap components, and...