Related papers: Temperature-transferable tight-binding model using…
This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…
Since the internal temperature is less accessible than surface temperature, there is an urgent need to develop accurate and real-time estimation algorithms for better thermal management and safety. This work presents a novel framework for…
The usefulness of semi-analytical thermal models for predicting the connection between process, microstructure and properties in powder bed fusion has been well illustrated in recent years. Such an approach provides the promise of accuracy…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…
We develop a method to transform a collection of higher-dimensional spin systems from the thermal state with a very high temperature of a local spin-s Hamiltonian to a low-lying energy eigenstate of the same. The procedure utilizes an…
We study theoretically dynamics of a driven-dissipative qubit-resonator system. Specifically, a transmon qubit is coupled to a transmission-line resonator; this system is considered to be probed via a resonator, by means of either…
In this work we investigate temperature dependence of electronic structure of system with strong electronic correlations and strong electron-phonon interaction modeling cuprates in the frameworks of the three-band p-d-Holstein model by a…
With the help of a tight-binding (TB) electronic-structure toy model we investigate the matching of parameters across hetero-interfaces . We demonstrate that the virtual crystal approximation, commonly employed for this purpose, may not…
Leveraging strong optoelectronic responses to external stimuli, such as temperature and electric fields, is central to the development of advanced photonic technologies, including adaptive photodetectors and reconfigurable photovoltaic…
The tight binding model is a minimal electronic structure model for molecular modelling and simulation. We show that the total energy in this model can be decomposed into site energies, that is, into contributions from each atomic site…
We clarify some aspects of the calculation of the thermal transport coefficients. For a tight-binding Hamiltonian we discuss the approximate nature of the charge current and the thermal current obtained by Peierls substitution which is also…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
Lattice thermal conductivity (TC) of semiconductors is crucial for various applications, ranging from microelectronics to thermoelectrics. Data-driven approach can potentially establish the critical composition-property relationship needed…
Laser irradiation of materials is most commonly modeled with the two-temperature model (TTM), or its combination with molecular dynamics, TTM-MD. For such modeling, the electronic transport coefficients are required. Here, we calculate the…
In this paper the methodology and the results of creating temperature dependent battery models for ambient intelligence applications is presented. First the measurement technology and the model generation process is presented in details,…
Empirical tight binding(ETB) methods are widely used in atomistic device simulations. Traditional ways of generating the ETB parameters rely on direct fitting to bulk experiments or theoretical electronic bands. However, ETB calculations…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…