Related papers: A precaution for the hybrid density functional cal…

In the present work, we have reported shell model results for open shell nuclei Ne, Mg and Si isotopes with $10 \leq N \leq 20$ in $sd$-shell model space. We have performed calculations in $sd$ shell with two $ab~initio$ approaches:…

We extend some of the well established self-interaction correction (SIC) schemes of density-functional theory to the case of systems with noncollinear magnetism. Our proposed SIC schemes are tested on a set of molecules and metallic…

The beam spin asymmetry (BSA) in the exclusive reaction ep->ep pi0 was measured with the CEBAF 5.77 GeV polarized electron beam and Large Acceptance Spectrometer(CLAS). The xB, Q2, t and phi dependences of the pi0 BSA are presented in the…

Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…

One of the standard generalized-gradient approximations (GGAs) in use in modern electronic-structure theory, PBE, and a recently proposed modification designed specifically for solids, PBEsol, are identified as particular members of a…

The electronic structures of several actinide solid systems are calculated using the self-interaction corrected local spin density approximation. Within this scheme the $5f$ electron manifold is considered to consist of both localized and…

We studied spin-dependent two-body inelastic collisions in F=2 87Rb Bose-Einstein condensates both experimentally and theoretically. The 87Rb condensates were confined in an optical trap and selectively prepared in various spin states in…

Modern extensions of density functional theory such as the density functional theory plus U and the density functional theory plus dynamical mean-field theory require choices, including selection of variable (charge vs spin density) for the…

The first-principle prediction of nanocluster stable structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects going…

We have calculated the exchange, correlation, and total electronic energy of a realistic InAs self-assembled quantum dot embedded in a GaAs matrix as a function of the number of electrons in the dot. The many-body interactions have been…

We study the local equilibrium properties of two-dimensional electron gases at high magnetic fields in the presence of random smooth electrostatic disorder, Rashba spin-orbit coupling, and the Zeeman interaction. Using a systematic magnetic…

We report on a comparative numerical study of the spin Hall conductivity in two-dimensions for three different spin-orbit interaction models; the standard k-linear Rashba model, the k-cubic Rashba model that describes two-dimensional hole…

Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the…

We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…

We examine a 31P donor electron spin in a Si crystal to be used for the purposes of quantum computation. The interaction with an uncontrolled system of 29Si nuclear spins influences the electron spin dynamics appreciably. The hyperfine…

We perform hybrid functional and quasi-particle band structure calculations with spin-orbit interaction to investigate the band structures of Mg2Si, Mg2Ge, and Mg2Sn. For all Mg2X materials, where X = Si, Ge, and Sn, the characteristics of…

Multideterminant calculations have been performed on model systems to emphasize the role of many-body effects in the general description of charge quantization experiments. We show numerically and derive analytically that a closed-shell…

A combination of density functional theory in its local density approximation (LDA) with k- and $\omega $ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study…

We present a theoretical study of the impact of an electric field combined with a magnetic field on the rotational dynamics of open shell diatomic molecules. Within the rigid rotor approximation, we solve the time-independent Schr\"odinger…

Magnetic focussing of charge carriers in two-dimensional systems provides a solid state version of a mass spectrometer. In the presence of a spin-orbit interaction, the first focussing peak splits into two spin dependent peaks, allowing…