相关论文: Finite temperature density functional theory inves…
The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen formalism [Phys. Rev. B 18, 5217 (1978)] to obtain temperature…
The electronic behavior of various solid metals (Al, Ni, Cu, Au, Ti, and W) under ultrashort laser irradiation is investigated by means of density functional theory. Successive stages of extreme nonequilibrium on picosecond time scale…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
The temperature dependence of most solid-state properties is dominated by lattice vibrations, but metals display notable purely electronic effects at low temperature, such as the linear specific heat and the linear entropy, that were…
Accurate prediction of electron transport coefficients is crucial for understanding warm dense matter. Utilizing the density functional theory (DFT) with the Kubo-Greenwood formula is widely used to evaluate the electrical and thermal…
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…
The combination of isochoric heating of solids by free electron lasers (FEL) and in situ diagnostics by X-ray Thomson scattering (XRTS) allows for measurements of material properties at warm dense matter (WDM) conditions relevant for…
We study the thermophysical properties of dense helium plasmas by using quantum molecular dynamics and orbital-free molecular dynamics simulations, where densities are considered from 400 to 800 g/cm$^{3}$ and temperatures up to 800 eV.…
Finite-temperature DFT has become of topical interest, partly due to the increasing ability to create novel states of warm-correlated matter (WCM). Subclasses of WCM are Warm-dense matter (WDM), ultra-fast matter (UFM), and high-energy…
By combining ab initio quantum mechanics calculation and Drude model, electron temperature and lattice temperature dependent electron thermal conductivity is calculated and implemented into a multiscale model of laser material interaction,…
A density functional theory of ferromagnetism in heterostructures of compound semiconductors doped with magnetic impurities is presented. The variable functions in the density functional theory are the charge and spin densities of the…
We theoretically study finite temperature properties of interacting fermion systems under geometrical frustration in the charge degree of freedom. Physical quantities such as charge structure factors, the specific heat, and the entropy, of…
Electrons in solids have been conventionally classified as either band-like itinerant ones or atomic-like localized ones depending on their properties. For heavy Fermion (HF) compounds, however, the f electrons show both itinerant and…
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…
We study correlation effects and temperature dependencies in the electronic structure of thin ferromagnetic local-moment films. In a first step the Kondo-lattice model is investigated as a candidate for a proper representation of…
One of the characteristics of disordered semiconductors is the slow thermalization of charge carriers after excitation due to photoabsorption or high electric fields. An elegant way to capture the effects of the latter on the conductivity…
Laser irradiation of materials is most commonly modeled with the two-temperature model (TTM), or its combination with molecular dynamics, TTM-MD. For such modeling, the electronic transport coefficients are required. Here, we calculate the…
We present a finite-temperature extension of the retarded cumulant Green's function for calculations of exited-state and thermodynamic properties of electronic systems. The method incorporates a cumulant to leading order in the screened…
A finite temperature many-particle theory of condensed matter systems is formulated using the functional Schroedinger picture. Using the interacting electron gas as a model system, we solve the equation of motion for the density matrix…
We present a model to describe thermophysical and optical properties of two-temperature systems consisted of heated electrons and cold ions in a solid lattice that occur during ultrafast heating experiments. Our model is based on ab initio…