Molecular dynamics (MD) simulations play an important role in understanding and
engineering heat transport properties of complex materials. An essential requirement for …

Twisted van der Waals materials featuring Moiré patterns present new design possibilities
and demonstrate unconventional behaviors in electrical, optical, spintronic, and …

Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing
nuclear quantum effects in materials. However, their computational intensity often makes it …

First-principles molecular dynamics simulations of heat transport in systems with large-scale
structural features are challenging due to their high computational cost. Here, using …

Abstract Machine-learned potentials (MLPs) have become a popular approach of modeling
interatomic interactions in atomistic simulations, but to keep the computational cost under …

Eco-friendly and high-performance thermoelectric materials have proven effective in
converting heat energy into electricity. Theoretical methods for understanding the transport …

Molecular dynamics (MD) simulations are a key tool in computational chemistry, physics,
and materials science, aiding the understanding of microscopic processes but also guiding …

Strain engineering stands out as a promising avenue for manipulating the physicochemical
characteristics of two-dimensional (2D) van der Waals (vdW) materials. Amidst the …

Precise control of directional heat flow is essential for advancing applications such as
microchip cooling and building thermal regulation. However, existing methods often face …

Abstract 2D transition metal dichalcogenide (TMD) materials have attracted interest due to
their remarkable excitonic, optical, electrical, and mechanical properties, which are …