Related papers: Temperature-transferable tight-binding model using…
Thermofield dynamics has proven to be a very useful theory in high-energy physics, particularly since it permits the treatment of both time- and temperature-dependence on an equal footing. We here show that it also has an excellent…
Glass transition temperature ($T_{\text{g}}$) plays an important role in controlling the mechanical and thermal properties of a polymer. Polyimides are an important category of polymers with wide applications because of their superior heat…
Thermally assisted magnetic writing is an important technology utilizing temperature dependent magnetic properties to enable orientation of a magnetic data storage medium. Using an atomistic spin model we study non-equilibrium field cooled…
We propose a new method for computing the temperature dependence of the heat capacity in complex molecular systems. The proposed scheme is based on the use of the Langevin equation with low frequency color noise. We obtain the temperature…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
Measuring the internal quality factor of coplanar waveguide superconducting resonators is an established method of determining small losses in superconducting devices. Traditionally, the resonator losses are only attributed to two-level…
The integration of density functional theory (DFT) with machine learning enables efficient \textit{ab initio} electronic structure calculations for ultra-large systems. In this work, we develop a transfer learning framework tailored for…
Shape memory alloys are remarkable 'smart' materials used in a broad spectrum of applications, ranging from aerospace to robotics, thanks to their unique thermomechanical coupling capabilities. Given the complex properties of shape memory…
Quantum-mechanical (QM) simulations, thanks to their predictive power, can provide significant insights into the nature and dynamics of defects such as vacancies, dislocations and grain boundaries. These considerations are essential in the…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Molecular dynamics simulations are performed to study the temperature-dependent dynamics and structures of the hydration shells of elastin-like and collagen-like peptides. For both model peptides, it is consistently observed that, upon…
Temperature rise of qubits due to heating is a critical issue in large-scale quantum computers based on quantum-dot (QD) arrays. This leads to shorter coherence times, induced readout errors, and increased charge noise. Here, we propose a…
We develop the multi-band BCS model of superconductivity in the ultrathin films using the orthogonal tight-binding approximation for constructing the electron wavefunctions. This allows for relatively simple determination of the band…
We calculate the temperature dependence of the transport properties of heavy-fermion systems such as resistivity, optical conductivity, thermoelectric power, the electronic part of the thermal conductivity, and the "figure of merit." The…
We extend a tight-binding method to include the effects of spin-orbit coupling, and apply it to the study of the electronic properties of the actinide elements Th, U, and Pu. These tight-binding parameters are determined for the fcc crystal…
The two-dimensional (2D) Hubbard model has long attracted interest for its rich phase diagram and its relevance to high-$T_c$ superconductivity. However, reliable finite-temperature studies remain challenging due to the exponential…
We put forward a gauge-invariant theoretical framework for studying time-resolved thermoelectric transport in an arbitrary multiterminal electronic quantum system described by a non-interacting tight-binding model. The system is driven out…
Effects of explicit temperature dependence in the exchange-correlation (XC) free-energy functional upon calculated properties of matter in the warm dense regime are investigated. The comparison is between the KSDT finite-temperature local…
This contribution discusses challenges in the modeling of formation of the warm dense matter (WDM) state in solids exposed to femtosecond X-ray free-electron laser pulses. It is based upon our previously reported code XTANT (X-ray-induced…
Using molecular dynamics computer simulations we investigate how in silica the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample is cooled. By coupling the system to a heat bath with…