Related papers: kALDo 2.0: Scalable Thermal Transport from First P…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…
It is proposed a dimensional Lattice Boltzmann Method (LBM) of wide application for simulating fluid flow and heat transfer problems. The proposed LBM consists in the numerical solution of the discrete lattice Boltzmann equation (LBE) using…
We present BTE-Barna (Boltzmann Transport Equation - Beyond the Rta for NAnosystems), a software package that extends the Monte Carlo (MC) module of the almaBTE solver of the Peierls-Boltzmann transport equation for phonons (PBTE) to work…
Phonon size effects induce ballistic transport in nanomaterials, challenging Fourier's law. Nondiffusive heat transport is captured by the Peierls-Boltzmann transport equation (BTE), commonly solved under the relaxation time approximation…
We calculate the thermal conductivity (\k{appa}) of both bulk crystalline and single-chain polyethylene (PE) using the first-principles-based anharmonic lattice dynamics. Despite its low \k{appa} in amorphous state, the predicted bulk…
In this study, by means of classical molecular dynamics simulations, we investigated the thermal transport properties of hexagonal single-layer, zinc-blend and wurtzite phases of BN, AlN, and GaN crystals, which are very promising for the…
The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
We carry out a systematic study of the thermal conductivity of four single-layer transition metal dichalcogenides, MX$_2$ (M = Mo, W; X = S, Se) from first-principles by solving the Boltzmann Transport Equation (BTE). We compare three…
Molecular dynamics simulations play an important role in studying heat transport in complex materials. The lattice thermal conductivity can be computed either using the Green-Kubo formula in equilibrium MD (EMD) simulations or using…
We investigate several transport coefficients across the phase diagram of a holographic Einstein-Maxwell-Dilaton (EMD) model of hot and dense QCD with $N_f=2+1$ flavors. Our results are obtained from an open-source implementation of this…
In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory Tool Kit). DFTTK is based on…
Here we present a novel method for the analysis of transport processes in proteins and its implementation called CaverDock. Our method is based on a modified molecular docking algorithm. It iteratively places the ligand along the access…
Alloys based on lanthanum phosphate (LaPO$_{4}$) are often employed as thermal barrier coatings, due to their low thermal conductivity and structural stability over a wide temperature range. To enhance the thermal-insulation performance of…
We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…
In recent years, nanostructuring of dielectric and semiconducting crystals has enhanced controllability of their thermal conductivity. To carry out computational material search for nanostructured materials with desirable thermal…
We present the Python Tree Tensor Network package (pyTTN) for the evaluation of dynamical properties of closed and open quantum systems that makes use of Tree Tensor Network (TTN), or equivalently the multi-layer multiconfiguration…
In this contribution we review the theory of integrability of quantum systems in one spatial dimension. We introduce the basic concepts such as the Yang-Baxter equation, commuting currents, and the algebraic Bethe ansatz. Quite extensively…