Related papers: Temperature-transferable tight-binding model using…
Temperature sensors with micro- and nanoscale spatial resolution have long been explored for their potential to investigate the details of physical systems at an unprecedented scale. In particular, the rapid miniaturization of transistor…
We use molecular dynamics simulations to study the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. Our intention is to model complex systems of biological interest. We find that…
It is critical to capture the effect due to strain and material interface for device level transistor modeling. We introduced a transferable sp3d5s* tight binding model with nearest neighbor interactions for arbitrarily strained group IV…
The formal link between the linear combination of atomic orbitals approach to density functional theory and two-center Slater-Koster tight-binding models is used to derive an orthogonal $d$-band tight-binding model for iron with only two…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
High-temperature superconductivity occurs in strongly correlated materials such as copper oxides and iron-based superconductors. Numerous experimental and theoretical works have been done to identify the key parameters that induce…
This work builds on the previous introduction [1] of a coupled experimental-computational system devised to fully characterize the thermal behavior of complex 3D submicron electronic devices. The new system replaces the laser-based surface…
With the popularity of electric vehicles, the demand for lithium-ion batteries is increasing. Temperature significantly influences the performance and safety of batteries. Battery thermal management systems can effectively control the…
An equation based reduced order model applicable to generalized heat equation and thermal simulations of power electronics systems developed in commercial CFD tools, is presented in this work. The model considers the physics of heat…
A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and high-symmetry phonon modes. With the resulting model the first-principles-based phonon dispersion…
We study correlation effects and temperature dependencies in the electronic structure of thin ferromagnetic local-moment films. In a first step the Kondo-lattice model is investigated as a candidate for a proper representation of…
We derive an effective quasiparticle tight-binding model which is able to describe with high accuracy the low-energy electronic structure of Sr2RuO4 obtained by means of low temperature angle resolved photoemission spectroscopy. Such…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum effects of electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the…
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…
Justification of tight-binding model from Schroedinger formalism for various topologies of position-based semiconductor qubits is presented in this work. Simplistic tight-binding model allows for description of single-electron devices at…
Precise thermometry is of wide importance in science and technology in general and in quantum systems in particular. Here, we investigate fundamental precision limits for thermometry on cold quantum systems, taking into account constraints…
In statistical physics, the efficiency of tempering approaches strongly depends on ingredients such as the number of replicas $R$, reliable determination of weight factors and the set of used temperatures, ${\mathcal T}_R = \{T_1, T_2,…
A data-driven approach to calculating tight-binding models for discrete coupled-mode systems is presented. Specifically, spectral and topological data is used to build an appropriate discrete model that accurately replicates these…
Solving finite-temperature properties of quantum many-body systems is generally challenging to classical computers due to their high computational complexities. In this article, we present experiments to demonstrate a hybrid…