相关论文: Finite temperature density functional theory inves…
The cold curves for energy and pressure of Copper, Iron, and Tantalum were obtained using methods of the density functional theory. We consider hydrostatic and uniaxial deformations in the range from double compression of the initial volume…
The density-density correlations of the non-interacting finite temperature electron gas are discussed in detail. Starting from the ideal linear density response function and utilizing general relations from linear response theory, known and…
The modern means of controlled irradiation by femtosecond lasers or swift heavy ion beams can transiently produce such energy densities in samples that reach collective electronic excitation levels of the warm dense matter state where the…
We investigate out-of-the equilibrium properties of the electron liquid in a two-dimensional disordered superconductor subject to the electric bias and temperature gradient. We calculate kinetic coefficients and Nyquist noise, and find that…
The structural, electronic, mechanical and thermal properties of Ir$_{1-x}$Rh$_{x}$ alloys were studied systematically using ab initio density functional theory at different concentrations (x = 0.00, 0.25, 0.50, 0.75, 1.00). A Special…
We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…
Investigating finite temperature effects on quantum phases is key to their experimental realization. Finite temperature, and the interplay between quantum and thermal fluctuations can undermine properties and/or key features of quantum…
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…
The infinite-dimensional Hubbard model is studied by means of a modified perturbation theory. The approach reduces to the iterative perturbation theory for weak coupling. It is exact in the atomic limit and correctly reproduces the…
Utilising previous work by the authors on the spin-coupled rotational cross-sections for electron-CN collisions, data for the associated rate coefficients is presented. Data on rotational, fine-structure and hyperfine-structure transition…
THz-frequency optical pulses can resonantly drive selected vibrational modes in solids and deform their crystal structure. In complex oxides, this method has been used to melt electronic orders, drive insulator to metal transitions or…
In this study, we examine thermal conductivity and the thermal Hall effect in electron-ion plasmas relevant to hot neutron stars, white dwarfs, and binary neutron star mergers, focusing on densities found in the outer crusts of neutron…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
Laser melting of semiconductors has been observed for almost 40 years; surprisingly, it is not well understood where most theoretical simulations show a laser-induced thermal process. $\textit{Ab initio}$ nonadiabatic simulations based on…
Ultrafast laser radiation or beams of fast charged particles primarily excite the electronic system of a solid driving the target transiently out of thermal equilibrium. Apart from the nonequilibrium between the electrons and atoms, each…
Understanding the non-equilibrium behavior of stainless steel under extreme electronic excitation remains a critical challenge for laser processing and radiation science. We employ a hybrid framework integrating density-functional tight…
To extend the applicability of density functional theory for superconductors (SCDFT) to systems with significant particle-hole asymmetry, we construct a new exchange-correlation kernel entering the gap equation. We show that the kernel is…
Models for characterization of laser-accelerated electron via its produced bremsstrahlung are provided for both thin and thick targets. An effective temperature functional is proposed to overcome the so-called cold and hot "temperatures" in…
We compute electrical and thermal conductivities of hydrogen plasmas in the non-degenerate regime using Kohn-Sham Density Functional Theory (DFT) and an application of the Kubo-Greenwood response formula, and demonstrate that for thermal…
Electron excitations at silicon and 3C-SiC surfaces caused by an intense femtosecond laser pulse can be calculated by solving the time-dependent density functional theory and the Maxwell's equation simultaneously. The energy absorption,…