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Simulations of quantum transport in coherent conductors have evolved into mature techniques that are used in fields of physics ranging from electrical engineering to quantum nanoelectronics and material science. The most efficient…
almaBTE is a software package that solves the space- and time-dependent Boltzmann transport equation for phonons, using only ab-initio calculated quantities as inputs. The program can predictively tackle phonon transport in bulk crystals…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
We employ extensive NPT molecular dynamics simulations to explore the thermal transitions of two-dimensional colloidal crystals interacting via a core-softened potential with competing length scales. The system stabilizes three distinct…
WallGo is an open source software for the computation of the bubble wall velocity in first-order cosmological phase transitions. It also computes the energy budget available for the generation of gravitational waves. The main part of…
Thermal conductivity is a fundamental material property that plays an essential role in technology, but its accurate evaluation presents a challenge for theory. In this work, we demonstrate the application of $E(3)$-equivariant neutral…
One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…
Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…
Group-VI transition metal dichalcogenides (TMDs), MoS$_2$ and MoSe$_2$, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, making them attractive for applications in nanoelectronics,…
Understanding the coupling between structural phase transitions and thermal transport is essential for designing functional materials with tunable properties. Here, we investigate this interplay in CaSnF$_6$ by combining first-principles…
Lattice thermal conductivity (kL) is a crucial physical property of crystals with applications in thermal management, such as heat dissipation, insulation, and thermoelectric energy conversion. However, accurately and rapidly determining kL…
Understanding the fundamental link between structure and functionalization is crucial for the design and optimization of functional materials, since different structural configurations could trigger materials to demonstrate diverse…
Two-dimensional materials and their heterostructures have enormous applications in Electrochemical Energy Storage Systems (EESS) such as batteries. A comprehensive and solid understanding of these materials' thermal transport and mechanism…
The last decade has witnessed an impressive progress in the theoretical understanding of transport properties of clean, one-dimensional quantum lattice systems. Many physically relevant models in one dimension are Bethe-ansatz integrable,…
GaN/AlN interfaces are essential in advanced high-power and high-frequency electronic devices, where effective thermal management is crucial for optimal performance and reliability. This work investigates the thermal boundary conductance…
Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…
Layered perovskite lithium yttrium titanate ($\rm LiYTiO_4$) has recently emerged as a promising low-potential, ultrahigh-rate intercalation-type anode material for lithium-ion batteries; however, its lattice dynamics and thermal transport…
We investigate the nanoscale mechanisms determining lattice thermal conductivity (LTC) of pristine and W-doped MX$_2$-M$^\prime$X$^\prime_2$ transition metal dichalcogenide heterobilayers from first principles, using the exact solution of…
QmeQ is an open-source Python package for numerical modeling of transport through quantum dot devices with strong electron-electron interactions using various approximate master equation approaches. The package provides a framework for…
Thermal properties of molybdenum disulfide (MoS$_2$) have recently attracted attention related to fundamentals of heat propagation in strongly anisotropic materials, and in the context of potential applications to optoelectronics and…