Related papers: Dynamical CPA and Tight-Binding LMTO Approach to C…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…
The pair-interactions U_{ij}(r) determine the thermodynamics and linear transport properties of matter via the pair-distribution functions (PDFs), i.e., g_{ij}(r). Great simplicity is achieved if U_{ij}(r) could be directly used to predict…
In this paper we use an O(N)-invariant scalar field of unbroken symmetry to investigate whether an interacting quantum field at the next-to-leading order Large $N$ approximation may show signs of thermalization. We develop the closed…
The electronic and magnetic properties of concentrated and diluted ferromagnetic semiconductors are investigated by using the Kondo lattice model, which describes an interband exchange coupling between itinerant conduction electrons and…
We continue our earlier work [Ana Maria Rey, B. L. Hu, Esteban Calzetta, Albert Roura and Charles W. Clark, Phys. Rev. A 69, 033610 (2004)] on the nonequilibrium dynamics of a Bose Einstein condensate (BEC) selectively loaded into every…
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…
Quasiparticle dynamics in relativistic plasmas associated with hot, weakly-coupled gauge theories (such as QCD at asymptotically high temperature $T$) can be described by an effective kinetic theory, valid on sufficiently large time and…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard…
The relaxation time approximation (RTA) of the kinetic Boltzmann equation is likely the simplest window into the microscopic properties of collective real-time transport. Within this framework, we analytically compute all retarded two-point…
The nonequilibrium time evolution of a quantum dot is studied by means of dynamic equations for time-dependent Greens functions derived from a two-particle-irreducible (2PI) effective action for the Anderson impurity model. Coupling the dot…
We report measurements of the magnetic susceptibility of twinned single crystals of YBa$_{2}$Cu$_{3}$O$_{6+x}$ from just above their superconducting transition temperatures to 300 K with magnetic fields of up to 5 T applied parallel and…
We develop a diagrammatic approach for calculating the high temperature expansion of dynamic correlation functions, such as the electron Green's function and the time-dependent density-density and spin-spin correlation functions, for the…
Thermodynamic property calculations of mixtures containing carbon dioxide (CO$_2$) and water, including brines, are essential in theoretical models of many natural and industrial processes. The properties of greatest practical interest are…
Normally, understanding the temperature dependent transport properties of strongly correlated electron systems remains challenging task due to complex electronic structure and its variations (around E$_{F}$) with temperature. Here, we…
The exchange and correlation $E_{xc}$ of strongly correlated electrons in 2D layers of finite width are studied as a function of the density parameter $r_s$, spin-polarization $\zeta$ and the temperature $T$. We explicitly treat…
Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…
We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…
We revisit the electronic structure of Ni, using the density functional theory (DFT) and dynamical mean-field theory (DMFT) for the theoretical description of its electronic structure properties along with finite-temperature magnetism. Our…