Related papers: Total energy differences between SiC polytypes rev…
In this paper, we present the solutions of the Schr\"{o}dinger equation and the thermodynamic properties of generalized hyperbolic Hulthen and Woods-Saxon potential. The eigenvalues and eigenfunctions were found using the parametric…
A general method is presented to calculate absolute binding energies of core levels in metals and insulators, based on a penalty functional and an exact Coulomb cutoff method in a framework of the density functional theory. The spurious…
In this talk I describe work on computing non-leptonic matrix elements consistently with both long and short distance contributions included. On the simpler example of the $\pi^+$-$\pi^0$ mass difference I explain in detail the matching…
Using the multiconfiguration Dirac-Hartree-Fock (MCDHF) and the relativistic configuration interaction (RCI) methods, a consistent set of transition energies and radiative transition data for the lowest 150 states of the $3s^2 3p^3$, $3s…
We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models…
Valence excitation spectra are computed for all deep-center silicon-vacancy defect types in 3C, 4H, and 6H silicon carbide (SiC) and comparisons are made with literature photoluminescence measurements. Nuclear geometries surrounding the…
The multi-band Gutzwiller method, combined with calculations based on density functional theory, is employed to study total energy curves of the ferromagnetic ground state of Ni. A new method is presented which allows flow of charge between…
Self-interaction (SI) error, which results when exchange-correlation contributions to the total energy are approximated, limits the reliability of many density functional approximations. The Perdew-Zunger SI correction (PZSIC), when applied…
We report calculations of energy levels, radiative rates, oscillator strengths and line strengths for transitions among the lowest 345 levels of Ti X. These include 146 levels of the $n \le$ 3 configurations and 86 of 3s$^2 4\ell$, 3s$^2…
Symmetry energy, temperature and density at the time of the intermediate mass fragment formation are determined in a self-consistent manner, using the experimentally reconstructed primary hot isotope yields and anti-symmetrized molecular…
Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a detailed, orbital-by-orbital analysis of these corrections for…
Template-fit approach is often used to separate the Galactic dust emission and the cosmic infrared background (CIB) anisotropies at low $\text{HI}$ column density regions with an underlying assumption that the gas and dust are tightly…
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…
On a generic complete intersection surface X^2 in P^4(C) having polynomial equations z^d = R(x,y) and t^e = S(x,y) with 752 <= d <= e <= d^2/648, there exist extrinsic meromorphic jet differentials of the form J(x,y,x',y') / [y^d z^{m(d-1)}…
We present postprocess AGB nucleosynthesis models with different $^{13}$C-pocket internal structures to better explain zirconium isotope measurements in mainstream presolar SiC grains by Nicolussi et al. (1997) and Barzyk et al. (2007). We…
We derive a compact matrix expression for the linear thermal expansion coefficients (TECs) for a general orthorhombic system which relates the elastic properties and the integrated quantities based on deformation and mode dependent…
We analyze the inclusive decay mode $B\to X_s+{\rm Missing Energy}$ in the unparticle model, where an unparticle can also serve as the missing energy. We use the Heavy Quark Effective Theory in the calculation. The analytical result of the…
The next generation experiment in high energy particle physics will be International Linear Collider of electron and positron at the TeV scale. The experiment is aim to search the Higgs particle and to measure its properties. The physics…
Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not only the familiar stretched densities but also the less…
We propose an approach for computing the Gibbs free energy difference between phases of a material. The method is based on the determination of the average force acting on interfaces that separate the two phases of interest. This force,…