相关论文: A precaution for the hybrid density functional cal…
The quest for an approximate yet accurate kinetic energy density functional is central to the development of orbital-free density functional theory. While a recipe for closed-shell systems has been proposed earlier, we have shown that it…
The development of new exchange-correlation functionals within density functional theory means that increasingly accurate information is accessible at moderate computational cost. Recently, a newly developed self-consistent hybrid…
We determine the spin susceptibility in a two dimensional electron system in GaAs/AlGaAs over a wide range of low densities from 2$\times10^{9}$cm$^{-2}$ to 4$\times10^{10}$cm$^{-2}$. Our data can be fitted to an equation that describes the…
By using the quantum Ising chain as a test bed and treating the spin polarization along the external transverse field as the "generalized density", we examine the performance of different levels of density functional approximations parallel…
Standard spin-density functionals for the exchange-correlation energy of a many-electron ground state make serious self-interaction errors which can be corrected by the Perdew-Zunger self-interaction correction (SIC). We propose a…
The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past.…
Constructing microscopic effective interactions (`optical potentials') for nucleon-nucleus (NA) elastic scattering requires in first order off-shell nucleon-nucleon (NN) scattering amplitudes between the projectile and the struck target…
We use a fully relativistic layer Green's functions approach to investigate spin-dependent tunneling through a symmetric indirect band gap barrier like GaAs/AlAs/GaAs heterostructure along [100] direction. The method is based on Linear…
Despite the great success of density functional theory in describing materials, there are still a few examples where current exchange-correlation functionals fail. We add another example to this list that drives further development of…
In this article, we investigate the role of the self-interaction error in the simulation of collisions using time-dependent density functional theory (TDDFT) and Ehrenfest dynamics. We compare many different approximations of the exchange…
The lithium manganese oxide spinel Li$_x$Mn$_2$O$_4$, with $0\leq x\leq 2$, is an important example for cathode materials in lithium ion batteries. However, an accurate description of Li$_x$Mn$_2$O$_4$ by first-principles methods like…
We present an in-depth study of the spin-orbit (SO) interactions occurring in inversion-asymmetric two-dimensional hole gases at semiconductor heterointerfaces. We focus on common semiconductors such as GaAs, InAs, InSb, Ge, and Si. We…
Spin-polarization is known to lead to important {\it magnetic} and {\it optical} effects in open-shell atoms and elemental solids, but has rarely been implicated in controlling {\it structural} selectivity in compounds and alloys. Here we…
The spin susceptibility of a two-dimensional electron system is calculated by determining the spin-polarization dependence of the ground-state energy within the self-consistent mean-field theory of Singwi et al. (STLS). Results are…
In a recent Letter (PRL 88, 196404 (2002)), the effective g-factor and the effective mass have been studied by Pudalov et al. in a dilute 2D electron system in silicon. The authors contrast their data with the data obtained by our group…
The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced change in the density gradient, error compensation between correlation and exchange…
In this article, we use hybrid density functional (HSE06) to study the crystal and electronic structures and optical properties of well known phase change memory material $\mathrm{Ge_{2}Sb_{2}Te_{5}}$. We calculate the structural…
In this paper, we analyze several experiments that address the effects of electron-electron interactions in 2D electron (hole) systems in the regime of low carrier density. The interaction effects result in renormalization of the effective…
Quantum spin Hall (QSH) insulators have attracted intensive experimental and theoretical studies due to their beneficial applications in spintronic devices. Density functional theory (DFT) meets challenges when describing the electronic…
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…