Related papers: Correlation Driven Phonon Anomalies in Bulk FeSe

We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical…

In this thesis we study the strongly-correlated-electron physics of the longstanding H-Tc-superconductivity problem using a non-perturbative method, the Dynamical Mean Field Theory (DMFT), capable to go beyond standard perturbation-theory…

We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…

The study of nonequilibrium phenomena in correlated lattice systems has developed into an active and exciting branch of condensed matter physics. This research field provides rich new insights that could not be obtained from the study of…

Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…

We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…

This paper studies the performance of time-dependent density-functional theory (TDDFT) for calculating the dielectric function of semiconductors and insulators at finite momentum transfer, comparing against the standard Bethe-Salpeter…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

In order to describe the nonisothermal dynamics of two-phase flows or binary mixtures such as colloidal suspensions consisting of colloidal particles and solvent on a microscopic level, we derive a new extended dynamical density functional…

We present results of a detailed theoretical study of the electronic, magnetic, and structural properties of the chalcogenide parent system FeSe using a fully charge self-consistent implementation of the density functional theory plus…

The temperature and pressure dependence of the partial density of phonon states of iron atoms in superconducting Fe1.01Se was studied by 57Fe nuclear inelastic scattering (NIS). The high energy resolution allows for a detailed observation…

Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…

The dynamical mean-field theory (DMFT) combined with the fluctuation exchange (FLEX) method, namely FLEX+DMFT, is an approach for correlated electron systems to incorporate both local and non-local long-range correlations in a…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

The LDA+DMFT (local density approximation combined with dynamical mean-field theory) computation scheme has been used to study spectral and magnetic properties of FeSi and Fe$_{1-x}$Co$_{x}$Si. Having compared different models we conclude…

Using the in-in formalism, we generalize the recently constructed magnetoelastic EFT arXiv:2112.13873 [hep-th] to describe the damping dynamics of ferromagnetic systems at long wavelengths. We find that the standard Gilbert damping term…

Identifying and understanding the mechanisms behind strong phonon-phonon scattering in condensed matter systems is critical to maximizing the efficiency of thermoelectric devices. To date, the leading method to address this has been to…

Strain-regulated ferroelectric (FE) materials have long attracted significant attention due to their diverse applications. While soft-phonon theory and the (pseudo) Jahn-Teller effect have achieved considerable success in providing…

We propose a theoretical framework for the detection of order parameter fluctuations in three dimensions using ultrafast coherent phonon spectroscopy. We focus our attention on long wavelength charge density fluctuations (plasmons), and…

Using the two-temperature model for ultrafast matter (UFM), we compare the equation of state, pair-distribution functions $g(r)$, and phonons using the neutral pseudoatom (NPA) model with results from density-functional theory (DFT) codes…