Related papers: kALDo 2.0: Scalable Thermal Transport from First P…
Periodic Anderson model (PAM), where local electron orbitals interplay with itinerant electronic carriers, plays an essential role in our understanding on heavy fermion materials. Motivated by recent proposal of simulating Kondo lattice…
Titanium dioxide has been extensively studied in the rutile or anatase phases, while its high-pressure phases are less well understood, despite that many are thought to have interesting optical, mechanical and electrochemical properties.…
We describe microscopic theory for the quantum transport through finite interacting systems connected to noninteracting leads. It can be applied to small systems such as quantum dots, quantum wires, atomic chain, molecule, and so forth. The…
(abbreviated) This article considers recent advances in the investigation of the thermal and magnetic properties of integrable spin ladder models and their applicability to the physics of real compounds. The ground state properties of the…
Alkali metal-based compounds have garnered significant attention due to their exceptionally low lattice thermal conductivity, which is crucial for applications in thermoelectric energy conversion and thermal barrier coatings. However, the…
Heterogeneous computing environments combining CPU and GPU resources provide a great boost to large-scale scientific computing applications. Code generation utilities that partition the work into CPU and GPU tasks while considering data…
PbTe, one of the most promising thermoelectric materials, has recently demonstrated thermoelectric figure of merit ($ZT$) of above 2.0 when alloyed with group II elements. The improvements are due mainly to significant reduction of lattice…
Monte Carlo techniques play a central role in statistical mechanics approaches for connecting macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo…
Li$_{10}$Ge(PS$_6$)$_2$ (LGPS) is a highly concentrated solid electrolyte, in which Coulombic repulsion between neighboring cations is hypothesized as the underlying reason for concerted ion hopping, a mechanism common among superionic…
In this Chapter, we present recent theoretical developments on the finite temperature transport of one dimensional electronic and magnetic quantum systems as described by a variety of prototype models. In particular, we discuss the…
An open source software package for modelling thermal neutron transport is presented. The code facilitates Monte Carlo-based transport simulations and focuses in the initial release on interactions in both mosaic single crystals as well as…
Automated analysis of high-resolution transmission electron microscopy (HRTEM) images is increasingly essential for advancing research in organic electronics, where precise characterization of nanoscale crystal structures is crucial for…
We demonstrate that the melting points and other thermodynamic quantities of the alkali metals can be calculated based on static crystalline properties. To do this we derive analytic interatomic potentials for the alkali metals fitted…
Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their thermal transport behaviors. These properties also impact…
A code for calculating the semi-classical thermoelectric and electronic transport properties is described. It uses the Landauer transport theory, which is equivalent to the Boltzmann theory, by introducing a central quantity-the…
Inspired by some recent molecular dynamics (MD) simulations and experiments on suspended graphene nanoribbons, we study a simplified model where the atoms are disposed in a rectangular lattice coupled by nearest neighbor interactions which…
Many physical properties of metals can be understood in terms of the free electron model, as proven by the Wiedemann-Franz law. According to this model, electronic thermal conductivity ($\kappa_{el}$) can be inferred from the Boltzmann…
The SLUSCHI (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces) automated package, with interface to the first-principles code VASP (Vienna Ab initio Simulation Package), was developed by us for efficiently determining…
In this colloquia review we discuss methods for thermal transport calculations for nanojunctions connected to two semi-infinite leads served as heat-baths. Our emphases are on fundamental quantum theory and atomistic models. We begin with…
In this essay, we first sketch the development of ideas on the extraordinary dynamics of integrable classical nonlinear and quantum many body Hamiltonians. In particular, we comment on the state of mathematical techniques available for…