Related papers: Warm dense matter simulation via electron temperat…
For warm and hot dense plasma (WHDP), the ionization potential depression (IPD) is a key physical parameter in determining its ionization balance, therefore a reliable and universal IPD model is highly required to understand its microscopic…
The investigation of the spectral kinetic model of the Multipole Resonance Probe (MRP) is presented and discussed in this paper. The MRP is a radio-frequency driven probe of the particular spherical design, which is suitable for the…
Strontium titanate (SrTiO3) is regarded as an essential material for oxide electronics. One of its many remarkable features is subtle structural phase transition, driven by antiferrodistortive lattice mode, from a high-temperature cubic…
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…
The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…
Quantum computing has attracted the attention of the scientific community in the past few decades. The development of quantum computers promises one path toward safer and faster ways to treat, extract, and transfer information. However,…
We explore the production of thermal dark matter (DM) candidates (WIMPs, SIMPs, ELDERs and Cannibals) during cosmic reheating. Assuming a general parametrization for the scaling of the inflaton energy density and the standard model (SM)…
As the demand for computational power increases, high-bandwidth memory (HBM) has become a critical technology for next-generation computing systems. However, the widespread adoption of HBM presents significant thermal management challenges,…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
Diffusion models provide expressive priors for forecasting trajectories of dynamical systems, but are typically unreliable in the sparse data regime. Physics-informed machine learning (PIML) improves reliability in such settings; however,…
Due to neutron irradiation, solid breeder blankets are subjected to complex thermo-mechanical conditions. Within one breeder unit, the ceramic breeder bed is composed of spherical-shaped lithium orthosilicate pebbles, and as a type of…
The saddle-to-scission dynamics of the induced fission process is explored using a microscopic finite-temperature model based on time-dependent nuclear density functional theory (TDDFT), that allows to follow the evolution of local…
The Gilbert damping of ferromagnetic materials is arguably the most important but least understood phenomenological parameter that dictates real-time magnetization dynamics. Understanding the physical origin of the Gilbert damping is highly…
Thermal spike model (TSM) is presently a widely accepted mechanism of swift heavy ion (SHI) - matter interaction. It provides explanation to various SHI induced effects including mixing across interfaces. The model involves electron-phonon…
Current system thermal-hydraulic codes have limited credibility in simulating real plant conditions, especially when the geometry and boundary conditions are extrapolated beyond the range of test facilities. This paper proposes a…
Bulk thermal conductivity estimates based on predictions from non-equilibrium molecular dynamics (NEMD) using the so-called direct method are known to be severely under-predicted since finite simulation length-scales are unable to mimic…
Exact and approximate expressions for thermodynamic characteristics of heated matter, which consists of particles with finite mass-widths, are constructed. They are expressed in terms of Fermi/Bose distributions and spectral functions,…
Although the melting temperature, $T_{m}$, of a solid can be calculated based on first-principles molecular dynamics (FP-MD) simulations, systematic assessments of the accuracy of the resulting values have not yet been reported. FP-MD…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
For strongly quantum-degenerate systems at finite temperatures, the fermion sign problem remains the major obstacle to first-principles simulations. In this work, we apply the recently proposed pseudo-fermion method - designed to overcome…