Related papers: Temperature-transferable tight-binding model using…
Accurately evaluating finite-temperature properties of quantum many-body systems remains a central challenge. Many existing quantum approaches typically require thermal-state preparation at each target temperature, making low-temperature…
Harrison's tight-binding theory provides an excellent qualitative description of the electronic structure of the elements across the periodic table. However, the resulting band structures are in significant disagreement with those found by…
We extend to finite temperature a Green's function method that was previously proposed to evaluate ground-state properties of mesoscopic clouds of non-interacting fermions moving under harmonic confinement in one dimension. By calculations…
The various thermodynamic functions dependence on degree of energy band occupation and temperature was studied. The one-band tight binding approximation for the electron energy spectrum was used. The Fermi energy, density of states,…
Materials with higher operating temperatures than today's state of the art can improve system performance in several applications and enable new technologies. Under most scenarios, a protective oxide scale with high melting temperatures and…
Simulation of mesoscopic nanostructures is a central challenge in condensed matter physics and device applications. First-principles methods provide accurate electronic structures but are computationally prohibitive for large systems, while…
Thermal FEM (Finite Element Method) simulations can be used to predict the thermal behavior of power semiconductors in application. Most power semiconductors are made of silicon. Silicon thermal material properties are significantly…
Particle transport and localization phenomena in condensed-matter systems can be modeled using a tight-binding lattice Hamiltonian. The ideal experimental emulation of such a model utilizes simultaneous, high-fidelity control and readout of…
Quantum heat transfer through a generic superconducting set-up consisting of a tunable transmon qubit placed between resonators that are termined by thermal reservoirs is explored. Two types of architectures are considered, a sequential and…
Understanding the thermal behavior of additive manufacturing (AM) processes is crucial for enhancing the quality control and enabling customized process design. Most purely physics-based computational models suffer from intensive…
This thesis describes several topics related to finite temperature studies of strongly correlated systems: finite temperature density matrix embedding theory (FT-DMET), finite temperature metal-insulator transition, and quantum algorithms…
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…
We present a temperature-dependent extension of the approximate electronic conductivity formula of Hindley and Mott that leverages time-averaged fluctuations of the electronic density of states obtained from ab initio molecular dynamics. By…
We study the temperature dependence of the conductivity of the 2D electronic solid. In realistic samples, a domain structure forms in the solid and each domain randomly orients in the absence of the in-plane field. At higher temperature,…
Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions pose significant challenges for accurately modeling arbitrary…
In high temperature density functional theory simulations (from tens of eV to keV) the total number of Kohn-Sham orbitals is a critical quantity to get accurate results. To establish the relationship between the number of orbitals and the…
Self-heating in next-generation, high-power-density field-effect transistor limits performance and complicates fabrication. Here, we introduce NEP-FET, a machine-learned framework for device-scale heat transport simulations of field-effect…
We study an integrable model of one-dimensional strongly correlated electrons at finite temperature by explicit calculation of the correlation lengths of various correlation functions. The model is invariant with respect to the quantum…
We employ matrix product state simulations to study energy transport within the non-integrable regime of the one-dimensional $\mathbb{Z}_3$ chiral clock model. To induce a non-equilibrium steady state throughout the system, we consider open…
Cryogenic semiconductor device models are essential in designing control systems for quantum devices and in benchmarking the benefits of cryogenic cooling for high-performance computing. In particular, the saturation of subthreshold swing…