Related papers: First-Principles Simulations of Warm Dense Lithium…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
The low-density limit of the electrical conductivity $\sigma(n,T)$ of hydrogen as the simplest ionic plasma is presented as function of temperature T and mass density n in form of a virial expansion of the resistivity. Quantum statistical…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
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…
Charge self-consistent DFT+DMFT quantitatively captures dynamical electronic correlations in real materials, but its cost precludes the large-scale thermodynamic sampling required for phase boundaries and equations of state. Here, we…
The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT). However, running large simulation cells with DFT is…
Being motivated by the surge of fermionic quantum Monte Carlo simulations at finite temperature, we present a detailed analysis of the permutation-cycle properties of path integral Monte Carlo (PIMC) simulations of degenerate electrons.…
Understanding many processes, e.g. fusion experiments, planetary interiors and dwarf stars, depends strongly on microscopic physics modeling of warm dense matter (WDM) and hot dense plasma. This complex state of matter consists of a…
The uniform electron gas (UEG) at finite temperature has recently attracted substantial interest due to the epxerimental progress in the field of warm dense matter. To explain the experimental data accurate theoretical models for high…
Energy level alignment at solid-solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
We consider higher-dimensional effective (EFT) operators consisting of fermion dark matter (DM) connecting to Standard Model (SM) leptons upto dimension six. Considering all operators together and assuming the DM to undergo thermal…
A novel method to determine the density and temperature of a system is proposed based on quantum fluctuations typical of Fermions in the limit where the reached temperature T is small compared to the Fermi energy $\epsilon_f$ at a given…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
Electronic structure of layered LiNiO2 has been controversial despite numerous theoretical and experimental reports regarding its nature. We investigate the charge densities, lithium intercalation potentials and Li diffusion barrier…
The paper presents a 1D2V electrostatic PIC model with a drift-kinetic description of all particle types aiming at simulating classical longitudinal plasma transport in axially symmetric open traps. The model generalizes the semi-implicit…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
We perform \emph{ab initio} quantum Monte Carlo (QMC) simulations of the warm dense uniform electron gas in the thermodynamic limit. By combining QMC data with linear response theory we are able to remove finite-size errors from the…
We put together a first-principles equation of state (FPEOS) database for matter at extreme conditions by combining results from path integral Monte Carlo and density functional molecular dynamics simulations of the elements H, He, B, C, N,…