8 research outputs found
Correlation energies of inhomogeneous many-electron systems
We generalize the uniform-gas correlation energy formalism of Singwi, Tosi,
Land and Sjolander to the case of an arbitrary inhomogeneous many-particle
system. For jellium slabs of finite thickness with a self-consistent LDA
groundstate Kohn-Sham potential as input, our numerical results for the
correlation energy agree well with diffusion Monte Carlo results. For a helium
atom we also obtain a good correlation energy.Comment: 4 pages,1 figur
Metal Surface Energy: Persistent Cancellation of Short-Range Correlation Effects beyond the Random-Phase Approximation
The role that non-local short-range correlation plays at metal surfaces is
investigated by analyzing the correlation surface energy into contributions
from dynamical density fluctuations of various two-dimensional wave vectors.
Although short-range correlation is known to yield considerable correction to
the ground-state energy of both uniform and non-uniform systems, short-range
correlation effects on intermediate and short-wavelength contributions to the
surface formation energy are found to compensate one another. As a result, our
calculated surface energies, which are based on a non-local
exchange-correlation kernel that provides accurate total energies of a uniform
electron gas, are found to be very close to those obtained in the random-phase
approximation and support the conclusion that the error introduced by the
local-density approximation is small.Comment: 5 pages, 1 figure, to appear in Phys. Rev.
Evolution of electronic and ionic structure of Mg-clusters with the growth cluster size
The optimized structure and electronic properties of neutral and singly
charged magnesium clusters have been investigated using ab initio theoretical
methods based on density-functional theory and systematic post-Hartree-Fock
many-body perturbation theory accounting for all electrons in the system. We
have systematically calculated the optimized geometries of neutral and singly
charged magnesium clusters consisting of up to 21 atoms, electronic shell
closures, binding energies per atom, ionization potentials and the gap between
the highest occupied and the lowest unoccupied molecular orbitals. We have
investigated the transition to the hcp structure and metallic evolution of the
magnesium clusters, as well as the stability of linear chains and rings of
magnesium atoms. The results obtained are compared with the available
experimental data and the results of other theoretical works.Comment: 30 pages, 10 figures, 3 table
Correlation energy of a two-dimensional electron gas from static and dynamic exchange-correlation kernels
We calculate the correlation energy of a two-dimensional homogeneous electron
gas using several available approximations for the exchange-correlation kernel
entering the linear dielectric response of the system.
As in the previous work of Lein {\it et al.} [Phys. Rev. B {\bf 67}, 13431
(2000)] on the three-dimensional electron gas, we give attention to the
relative roles of the wave number and frequency dependence of the kernel and
analyze the correlation energy in terms of contributions from the plane. We find that consistency of the kernel with the electron-pair
distribution function is important and in this case the nonlocality of the
kernel in time is of minor importance, as far as the correlation energy is
concerned. We also show that, and explain why, the popular Adiabatic Local
Density Approximation performs much better in the two-dimensional case than in
the three-dimensional one.Comment: 9 Pages, 4 Figure
Two-dimensional limit of exchange-correlation energy functional approximations in density functional theory
We investigate the behavior of three-dimensional (3D) exchange-correlation
energy functional approximations of density functional theory in anisotropic
systems with two-dimensional (2D) character. Using two simple models, quasi-2D
electron gas and two-electron quantum dot, we show a {\it fundamental
limitation} of the local density approximation (LDA), and its semi-local
extensions, generalized gradient approximation (GGA) and meta-GGA (MGGA), the
most widely used forms of which are worse than the LDA in the strong 2D limit.
The origin of these shortcomings is in the inability of the local (LDA) and
semi-local (GGA/MGGA) approximations to describe systems with 2D character in
which the nature of the exchange-correlation hole is very nonlocal. Nonlocal
functionals provide an alternative approach, and explicitly the average density
approximation (ADA) is shown to be remarkably accurate for the quasi-2D
electron gas system. Our study is not only relevant for understanding of the
functionals but also practical applications to semiconductor quantum structures
and materials such as graphite and metal surfaces. We also comment on the
implication of our findings to the practical device simulations based on the
(semi-)local density functional method.Comment: 21 pages including 9 figures, to be published in Phys. Rev.
Density-functional versus wave-function methods: Toward a benchmark for the jellium surface energy
For the surface energy of jellium at alkali-metal densities, the local-density approximation (LDA) and more advanced density-functional methods disagree strongly with the wave-function-based Fermi hypernetted-chain and diffusion Monte Carlo methods. We present a wave-vector interpolation correction to the generalized gradient approximation which gives jellium surface energies consistent with two other estimates based on advanced density functionals. LDA makes compensating errors at intermediate and small wave vectors. Studies of small jellium clusters also support the density-functional estimate for the jellium surface energ