相关论文: A precaution for the hybrid density functional cal…
Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out of reach - if high quality basis sets are used. We present a…
In previous papers we showed that a division of the f-shell into two subsystems gives a better understanding of cohesive properties as well the general behavior of lanthanide systems. In this paper we present numerical computations using…
We present a systematic study that clarifies validity and limitation of current hybrid functionals in density functional theory for structural and electronic properties of various semiconductors and insulators. The three hybrid functionals,…
The Gallagher-Moszkowski rule in the spectroscopy of odd-odd nuclei imposes a new spin constraint on the energy functionals for self-consistent mean field theory. The commonly used parameterization of the effective three-body interaction in…
We investigate hyperfine interaction (HFI) using density-functional theory for several open-shell planar $sp^2$-carbon nanostructures displaying $\pi$ magnetism. Our prototype structures include both benzenoid ([$n$]triangulenes and a…
A recent modification of the Perdew-Zunger self-interaction-correction (SIC) to the density-functional formalism (Pederson, Ruzsinszky, Perdew) has provided a framework for explicitly restoring unitary invariance to the expression for the…
The gauge theory of spin glasses and statistical-mechanical formulation of error-correcting codes are reviewed with an emphasis on their similarities. For the gauge theory, we explain the functional identities on dynamical autocorrelation…
The magnetic anisotropy energy of Fe and Co monatomic nanowires both free-standing and at the step edge of a Pt surface is investigated within the framework of the density-functional theory and local-spin-density (LSDA) approximation.…
One-dimensional multi-component Fermi or Bose systems with strong zero-range interactions can be described in terms of local exchange coefficients and mapping the problem into a spin model is thus possible. For arbitrary external confining…
It is demonstrated that the commonly applied self interaction correction (SIC) used in density functional theory does not remove all self interaction. We present as an alternative a novel method which, by construction, is totally free from…
We examine whether the self interaction correction method by Harrison, which does not introduce the spherical single particle density approximation to energy functional, can be applied to Na clusters. We show that it does not work well,…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…
Quantum dynamics of strongly correlated systems is a challenging problem. Although the low energy fractional excitations of one dimensional integrable models are often well-understood, exploring quantum dynamics in these systems remains…
We studied the effect of self-interaction error (SIE) on the static dipole polarizabilities of water clusters modelled with three increasingly sophisticated, non-empirical density functional approximations (DFAs), viz. the local spin…
We have measured the effective mass, m, and Lande g-factor in very dilute two-dimensional electron systems in silicon. Two independent methods have been used: (i) measurements of the magnetic field required to fully polarize the electrons'…
Coordinate scaling of each spin density separately is considered in spin density functional theory. A virial theorem relates the spin-scaled correlation energy to the spin-scaled correlation potentials. An adiabatic connection formula…
The spin-orbit splittings in the spectra of nuclei with mass numbers 5, 15 and 17 are studied within the framework of shell-model configuration mixing calculations including 2$\hbar \omega$ excitations. The contributions of the two-body…
The Rashba spin-orbit coupling arising from structure inversion asymmetry couples spin and momentum degrees of freedom providing a suitable (and very intensively investigated) environment for spintronic effects and devices. Here we show…
We consider a helical system of fermions with a generic spin (or pseudospin) orbit coupling. Using the equation of motion approach for the single-particle distribution functions, and a mean-field decoupling of the higher order distribution…
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…