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Based on deep neural networks (DNNs), deep learning has been successfully applied to many problems, but its mechanism is still not well understood -- especially the reason why over-parametrized DNNs can generalize. A recent statistical…

We developed a method for fitting machine-learning interatomic potentials with magnetic degrees of freedom, namely, magnetic Moment Tensor Potentials (mMTP). The main feature of our method consists in fitting mMTP to magnetic forces…

The lattice thermal conductivity plays a key role in the performance of thermoelectric materials, where the lower values lead to a higher figure of merit values. Two-dimensional group III-VI monolayers such as InTe are promising materials…

Machine learning (ML) enables the development of interatomic potentials that promise the accuracy of first principles methods while retaining the low cost and parallel efficiency of empirical potentials. While ML potentials traditionally…

Machine-learned interatomic potentials enable realistic finite temperature calculations of complex materials properties with first-principles accuracy. It is not yet clear, however, how accurately they describe anharmonic properties, which…

In the present work, we performed calculations of the lattice thermal conductivity (LTC) and electron-phonon interactions in crystalline and amorphous gallium oxide. The calculations were performed by coupling a machine-learned interatomic…

Ternary pnictides semiconductors with II-IV-V2 stoichiometry hold potential as cost effective thermoelectric materials with suitable electronic transport properties, but their lattice thermal conductivities ($\kappa$) are typically too…

Boltzmann transport calculations based on band structures computed from first principles play an important role in modern thermoelectric materials research. Among available codes, the \textsc{BoltzTraP} code is the most widely adopted, but…

Using non-equilibrium molecular dynamics (NEMD) simulation, we study thermal properties of the so-called nanoporous graphene (NPG) sheet which contains a series of nanoporous in an ordered way and was synthesized recently (Science 360…

Transition metal dichalcogenides are investigated for various applications at the nanoscale thanks to their unique combination of properties and dimensionality. For many of the anticipated applications, heat conduction plays an important…

Thermal errors in machine tools significantly impact machining precision and productivity. Traditional thermal error correction/compensation methods rely on measured temperature-deformation fields or on transfer functions. Most existing…

Thermoelectric technology is an alternate way to efficiently utilize the energy by converting waste heat into electricity. Thermoelectric requires material with low thermal conductivity to improves its thermoelectric performance. In this…

Coarse-graining (CG) enables molecular dynamics (MD) simulations of larger systems and longer timescales that are otherwise infeasible with atomistic models. Machine learning potentials (MLPs), with their capacity to capture many-body…

We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…

Bulk thermal conductivity estimates based on predictions from non-equilibrium molecular dynamics (NEMD) using the so-called direct method are known to be severely under-predicted since finite simulation length-scales are unable to mimic…

Machine learned interatomic potentials (MLIPs) have emerged as powerful tools for molecular dynamics (MD) simulations with their competitive accuracy and computational efficiency. However, MLIPs are often observed to exhibit un-physical…

We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…

The transport of excess protons and hydroxide ions in water underlies numerous important chemical and biological processes. Accurately simulating the associated transport mechanisms ideally requires utilizing ab initio molecular dynamics…

Electronic and phononic thermal conductivity are involved in the thermal conduction for metals and Wiedemann-Franz law is usually employed to predict them separately. However, Wiedemann-Franz law is shown to be invalid at intermediate…

Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…