26,785 research outputs found
Performance of one-body reduced density matrix functionals for the homogeneous electron gas
The subject of this study is the exchange-correlation-energy functional of
reduced density matrix functional theory. Approximations of this functional are
tested by applying them to the homogeneous electron gas. We find that two
approximations recently proposed by Gritsenko, Pernal, and Baerends, J. Chem.
Phys., {\bf 122}, 204102 (2005), yield considerably better correlation energies
and momentum distributions than previously known functionals. We introduce
modifications to these functionals which, by construction, reproduce the exact
correlation energy of the homogeneous electron gas
Luminescence of Apollo 11 and 12 lunar samples
Luminescence of Apollo 11 and 12 rocks measured with UV, X ray, and proton radiatio
Discontinuity of the chemical potential in reduced-density-matrix-functional theory
We present a novel method for calculating the fundamental gap. To this end,
reduced-density-matrix-functional theory is generalized to fractional particle
number. For each fixed particle number, , the total energy is minimized with
respect to the natural orbitals and their occupation numbers. This leads to a
function, , whose derivative with respect to the particle
number has a discontinuity identical to the gap. In contrast to density
functional theory, the energy minimum is generally not a stationary point of
the total-energy functional. Numerical results, presented for alkali atoms, the
LiH molecule, the periodic one-dimensional LiH chain, and solid Ne, are in
excellent agreement with CI calculations and/or experimental data.Comment: 9 pages, 3 figures, version as publishe
Open shells in reduced-density-matrix-functional theory
Reduced-density-matrix-functional theory is applied to open-shell systems. We
introduce a spin-restricted formulation by appropriately expressing approximate
correlation-energy functionals in terms of spin-dependent occupation numbers
and spin-independent natural orbitals. We demonstrate that the additional
constraint of total-spin conservation is indispensable for the proper treatment
of open-shell systems. The formalism is applied to the first-row open-shell
atoms. The obtained ground-state energies are in very good agreement with the
exact values as well as other state of the art quantum chemistry calculationsComment: 4 pages, 2 figures, corrected typo
Two-pion exchange potential and the amplitude
We discuss the two-pion exchange potential which emerges from a box diagram
with one nucleon (the spectator) restricted to its mass shell, and the other
nucleon line replaced by a subtracted, covariant scattering amplitude
which includes , Roper, and isobars, as well as contact terms
and off-shell (non-pole) dressed nucleon terms. The amplitude satisfies
chiral symmetry constraints and fits data below 700 MeV pion
energy. We find that this TPE potential can be well approximated by the
exchange of an effective sigma and delta meson, with parameters close to the
ones used in one-boson-exchange models that fit data below the pion
production threshold.Comment: 9 pages (RevTex) and 7 postscript figures, in one uuencoded gzipped
tar fil
2D Yang-Mills Theory as a Matrix String Theory
Quantization of two-dimensional Yang-Mills theory on a torus in the gauge
where the field strength is diagonal leads to twisted sectors that are
completely analogous to the ones that originate long string states in Matrix
String Theory. If these sectors are taken into account the partition function
is different from the standard one found in the literature and the invariance
of the theory under modular transformations of the torus appears to hold in a
stronger sense. The twisted sectors are in one-to-one correspondence with the
coverings of the torus without branch points, so they define by themselves a
string theory. A possible duality between this string theory and the
Gross-Taylor string is discussed, and the problems that one encounters in
generalizing this approach to interacting strings are pointed out. This talk is
based on a previous paper by the same authors, but it contains some new results
and a better interpretation of the results already obtained.Comment: 11 pages, LaTeX, 2 figures included with epsf. Talk presented at the
2nd Conference on Quantum aspects of Gauge Theories, Supersymmetry and
Unification, Corfu, Greece, 21-26 September 199
Reduced Density Matrix Functional for Many-Electron Systems
Reduced density matrix functional theory for the case of solids is presented
and a new exchange correlation functional based on a fractional power of the
density matrix is introduced. We show that compared to other functionals, this
produces more accurate results for both finite systems. Moreover, it captures
the correct band gap behavior for conventional semiconductors as well as
strongly correlated Mott insulators, where a gap is obtained in absence of any
magnetic ordering.Comment: 4 figs and 1 tabl
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