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A microscopic understanding of the thermodynamic entropy in quantum systems has been a mystery ever since the invention of quantum mechanics. In classical physics, this entropy is believed to be the logarithm of the volume of phase space…
Lithium-ion batteries are widely used in electric vehicles and grid energy storage systems. Compared to cylindrical batteries, prismatic cells are the primary choice because of their advantage for dense packing. However, thermal runaway and…
Our paper presents a non-destructive thermal transient measurement method that is able to reveal differences even in the micron size range of MEMS structures. Devices of the same design can have differences in their sacrificial layers as…
The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of…
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…
The thermodynamic properties of hcp-iron ({\epsilon}-Fe) are essential for investigating planetary cores' internal structure and dynamic properties. Despite their importance to planetary sciences, experimental investigations of…
The physical mechanism for metal ablation induced by femtosecond laser irradiation was investigated. Results of calculations based on finite-temperature density functional theory (FTDFT) indicate that condensed copper becomes unstable at…
The Invar effect in ferromagnetic Fe-Ni, Fe-Pt, and Fe-Pd alloys is investigated theoretically by means of a computationally efficient scheme. The procedure can be divided into two stages: study of magnetism and calculations of structural…
We report field and temperature dependent measurements of the thermoelectric power (TEP) and the Nernst effect in the itinerant metamagnet UCoAl. The magnetic field is applied along the easy magnetization c-axis in the hexagonal crystal…
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,…
Lee-Yang phase transition theory is a milestone in statistical physics. Its applications in realistic systems, however, had been substantially hindered by availability of practical schemes to calculate the Lee-Yang zeros. In this…
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,…
The simulation of non-equilibrium electron distributions is essential for capturing light-metal interactions and therefore the study of photoabsorption, photocatalysis, laser ablation, and many other phenomena. Current methodologies, such…
Ensemble averaging of molecular states is fundamental for the experimental determination of thermodynamic quantities. A special case occurs for single-molecule investigations under equilibrium conditions, for which free energy, entropy and…
The effect of scattering of conduction electrons by dynamical spin fluctuations on the thermopower in metals near a thermal phase transition into an antiferromagnetic phase is considered. We are interested in a transition at room…
The integration time step is a critical determinant of performance in molecular dynamics simulations, governing the trade-off between speed and fidelity. Although 2 fs remains the standard in atomistic biomolecular simulations, the push for…
We build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is…
Simulating warm dense matter that undergoes a wide range of temperatures and densities is challenging. Predictive theoretical models, such as quantum-mechanics-based first-principles molecular dynamics (FPMD), require a huge amount of…
A semi-empirical model is presented for the thermalized temperature $T$ and mean momentum in the direction of laser propagation <$p_{fz}$> of electrons released from O$_{2}$ after the passage of a focused $800$ nm ultrashort pulsed laser…
For quicker formation of ice, before inserting inside a refrigerator, heating up of a body of water can be beneficial. We report first observation of a counterpart of this intriguing fact, referred to as the Mpemba effect (ME), during…