Related papers: First-Principles Simulations of Warm Dense Lithium…

Using concepts from classical density functional theory (DFT) we investigate the freezing of a two-dimensional (2D) system of ultra-soft particles in a one-dimensional (1D) external potential; a phenomenon often called laser-induced…

Simulation results are presented to demonstrate electron temperature and electrical potential development in dilute and cold plasma development. The simulation method is a hybrid method which adopted fluid model for electrons due to their…

First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…

Direct studies of intense laser-solid interactions is still of great challenges, because of the many coupled physical mechanisms, such as direct laser heating, ionization dynamics, collision among charged particles, and electrostatic or…

The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…

Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered in stellar interiors and inertial confinement fusion…

We use the one-dimensional object-oriented particle-in-cell Monte Carlo collision code oopd1 to explore the charged particle densities, the electronegativity, the electron energy probability function (EEPF), and the electron heating…

We present a finite-temperature density functional theory investigation of the nonequilibrium transient electronic structure of warm dense Li, Al, Cu, and Au created by laser excitation. Photons excite electrons either from the inner shell…

We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…

Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…

Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from $6.02\times10^{29}\sim2.41\times10^{30}$/m$^{3}$ and temperatures…

We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) simulations of the uniform electron gas (UEG) in the high-temperature regime, $8\leq\theta=k_\textnormal{B}T/E_\textnormal{F}\leq128$. This allows us to study the…

We investigate the behavior of a patchy particle model close to a hard-wall via Monte Carlo simulation and density functional theory (DFT). Two DFT approaches, based on the homogeneous and inhomogeneous versions of Wertheim's first order…

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…

We present extensive \emph{ab initio} path integral Monte Carlo (PIMC) results for the dynamic properties of the finite temperature uniform electron gas (UEG) over a broad range of densities, $2\leq r_s\leq300$. We demonstrate that the…

We present a finite-temperature extension of density matrix embedding theory (FT-DMET) for realistic crystalline systems. We describe a practical framework for constructing extended bath orbitals, solving the embedding problem, and…

Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which…

We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme based on the kernel method and Bayesian linear regression, with…

We use a set of Monte Carlo simulations to follow the cascade produced by a primary electron of energy E_in in the intergalactic medium. We choose E_in=3-10 keV as expected from the decay of one of the most popular Warm Dark Matter (WDM)…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…