Related papers: kALDo 2.0: Scalable Thermal Transport from First P…
We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…
The properties of two-dimensional (2D) materials have been extensively studied and applied in various applications. Our interest is to theoretically investigate the thermal transport and thermoelectric properties of the 2D transition metal…
We introduce a new general-purpose time-dependent ionisation network (IN) and a radiation transport (RT) module in the magneto-hydrodynamic (MHD) code PLUTO. Our ionisation network is reliable for temperatures ranging from 5e3 to 3e8 K, and…
We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of…
Extracting reliable information on certain physical properties of materials, like thermal behavior, such as thermal transport, which can be very computationally demanding. Aiming to overcome such difficulties in the particular case of…
Several distant icy worlds have atmospheres that are in vapor-pressure equilibrium with their surface volatiles, including Pluto, Triton, and, probably, several large KBOs near perihelion. Studies of the volatile and thermal evolution of…
This paper presents an ab initio methodology to account for electron-phonon interactions in 2D materials, focusing on transition metal dichalcogenides (TMDCs). It combines density functional theory and maximally localized Wannier functions…
We perform machine learning (ML) simulations and density functional theory (DFT) calculations to search for materials with low lattice thermal conductivity, $\kappa_L$. Several cadmium (Cd) compounds containing elements from the…
The origin of anomalous resistivity peak and accompanied sign reversal of Hall resistivity of ZrTe$_5$ has been under debate for a long time. Although various theoretical models have been proposed to account for these intriguing transport…
Machine learning approaches have recently emerged as powerful tools to probe structure-property relationships in crystals and molecules. Specifically, Machine learning interatomic potentials (MLIP) can accurately reproduce first-principles…
The paper considers a coupled system of linear Boltzmann transport equations (BTE), and its Continuous Slowing Down Approximation (CSDA). This system can be used to model the relevant transport of particles used e.g. in dose calculation in…
Foundational machine-learned interatomic potentials have emerged as powerful tools for atomistic simulations, promising near first-principles accuracy across diverse chemical spaces at a fraction of the cost of quantum-mechanical…
Precise modeling and understanding of heat transport in the superionic phase are of great interest. Although simulations combining Green-Kubo (GK) molecular dynamics with machine-learned potentials (MLPs) stand as a promising approach,…
DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…
Controlling heat flow at the nanoscales is pivotal to several applications, including thermal energy harvesting and heat management. However, engineering nanostructures is challenging because phonon-boundary interaction, not contemplated by…
First-principles prediction of lattice thermal conductivity $\kappa_L$ of strongly anharmonic crystals is a long-standing challenge in solid state physics. Making use of recent advances in information science, we propose a systematic and…
Two-dimensional (2D) ZrS2 monolayer (ML) has emerged as a promising candidate for thermoelectric (TE) device applications due to its high TE figure of merit, which is mainly contributed by its inherently low lattice thermal conductivity.…
Metal-organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold poses a…
We present release 2.0 of the ALPS (Algorithms and Libraries for Physics Simulations) project, an open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models…
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…