Related papers: Modeling warm dense matter formation within tight …

We obtain possibly valuable information about the phase diagram of rather dense composite particles at high fermion as well as boson number density but low temperature, which is not accessible to relativistic heavy ion collision…

We propose to adapt the confined pseudo-atomic orbitals underpinning the precalculated Slater-Koster (SK) interaction tables in Density Functional Tight Binding (DFTB) to local atomic environments. We demonstrate significant improvement in…

We propose a systematic procedure for constructing effective lattice fermion models for narrow-band compounds on the basis of first-principles electronic structure calculations. The method is illustrated for the series of transition-metal…

In this paper, we investigate the possibility of testing the weakly interacting massive particle (WIMP) dark matter (DM) models by applying the simplest phenomenological model which introduces an interaction term between dark energy (DE)…

Motivated by the recent experimental determination of the three-dimensional Fermi surface of overdoped La-based cuprate superconductors [Horio et al., Phys. Rev. Lett. 2018, 121, 077004], we revisit the tight-binding parameterization of…

This proceeding discusses the impact of XUV/X-ray irradiation on materials, and how their response is affected by temperature, size, and structure. When materials are exposed to intense XUV/X-ray irradiation, they undergo a series of…

We study nonlinear mean-field dynamics of ultracold molecule formation in the case when the external field configuration is defined by the level-crossing Demkov-Kunike model, characterized by a bell-shaped coupling and finite variation of…

We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…

We use density functional molecular dynamics (DFT-MD) to study the effect of finite temperature exchange-correlation (xc) in Hydrogen. Using the Kohn-Sham approach, the xc energy of the system, $E_{xc}(r_{s})$ is replaced by the xc free…

The accurate interpretation of experiments with matter at extreme densities and pressures is a notoriously difficult challenge. In a recent work [T.~Dornheim et al., Nature Comm. (in print), arXiv:2206.12805], we have introduced a formally…

We develop ion-ion pair potentials for Al, Na and K for densities and temperatures relevant to the warm-dense-matter (WDM) regime. Furthermore, we emphasize non-equilibrium states where the ion temperature $T_i$ differs from the electron…

We derive a general formalism for evaluating the high-frequency limit of the thermoelectric power of strongly correlated materials, which can be straightforwardly implemented in available first principles LDA+DMFT programs. We explore this…

Many high explosive (HE) formulations are composite materials whose microstructure is understood to impact functional characteristics. Interfaces are known to mediate the formation of hot spots that control their safety and initiation. To…

Exascale computing could soon enable a predictive theory of nuclear structure and reactions rooted in the Standard Model, with quantifiable and systematically improvable uncertainties. Such a predictive theory will help exploit experiments…

X-ray Thomson scattering (XRTS) has emerged as a valuable diagnostic for matter under extreme conditions, as it captures the intricate many-body physics of the probed sample. Recent advances, such as the model-free temperature diagnostic of…

Ab initio calculation of the electronic properties of materials is a major challenge for solid state theory. Whereas the experience of forty years has proven density functional theory (DFT) in a suitable, e.g. local approximation (LDA) to…

Machine-learned multi-orbital tight-binding (MMTB) Hamiltonian models have been developed to describe the electronic characteristics of intermetallic compounds $\rm Mg_2Si, Mg_2Ge, Mg_2Sn$, and $\rm Mg_2Pb$ subject to strain. The MMTB…

The Ziman formulation of electrical conductivity is tested in warm and hot dense matter using the pseudo-atom molecular dynamics method. Several implementation options that have been widely used in the literature are systematically tested…

We review the uniform electron gas (UEG) at finite temperature and over a broad density range relevant for warm dense matter (WDM) applications. We provide an overview of different simulation techniques, focusing on recent developments in…

In this paper we combine high resolution N-body simulations with a semi analytical model of galaxy formation to study the effects of a possible Warm Dark Matter (WDM) component on the observable properties of galaxies. We compare three WDM…