5,067 research outputs found
Beyond density functional theory: the domestication of nonlocal potentials
Due to efficient scaling with electron number N, density functional theory
(DFT) is widely used for studies of large molecules and solids. Restriction of
an exact mean-field theory to local potential functions has recently been
questioned. This review summarizes motivation for extending current DFT to
include nonlocal one-electron potentials, and proposes methodology for
implementation of the theory. The theoretical model, orbital functional theory
(OFT), is shown to be exact in principle for the general N-electron problem. In
practice it must depend on a parametrized correlation energy functional.
Functionals are proposed suitable for short-range Coulomb-cusp correlation and
for long-range polarization response correlation. A linearized variational
cellular method (LVCM) is proposed as a common formalism for molecules and
solids. Implementation of nonlocal potentials is reduced to independent
calculations for each inequivalent atomic cell.Comment: Accepted for publication in Modern Physics Letters B (2004
How tight is the Lieb-Oxford bound?
Density-functional theory requires ever better exchange-correlation (xc)
functionals for the ever more precise description of many-body effects on
electronic structure. Universal constraints on the xc energy are important
ingredients in the construction of improved functionals. Here we investigate
one such universal property of xc functionals: the Lieb-Oxford lower bound on
the exchange-correlation energy, , where
. To this end, we perform a survey of available exact or
near-exact data on xc energies of atoms, ions, molecules, solids, and some
model Hamiltonians (the electron liquid, Hooke's atom and the Hubbard model).
All physically realistic density distributions investigated are consistent with
the tighter limit . For large classes of systems one can obtain
class-specific (but not fully universal) similar bounds. The Lieb-Oxford bound
with is a key ingredient in the construction of modern xc
functionals, and a substantial change in the prefactor will have
consequences for the performance of these functionals.Comment: 10 pages, 3 figure
Non-empirical hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound
A simple and completely general representation of the exact
exchange-correlation functional of density-functional theory is derived from
the universal Lieb-Oxford bound, which holds for any Coulomb-interacting
system. This representation leads to an alternative point of view on popular
hybrid functionals, providing a rationale for why they work and how they can be
constructed. A similar representation of the exact correlation functional
allows to construct fully non-empirical hyper-generalized-gradient
approximations (HGGAs), radically departing from established paradigms of
functional construction. Numerical tests of these HGGAs for atomic and
molecular correlation energies and molecular atomization energies show that
even simple HGGAs match or outperform state-of-the-art correlation functionals
currently used in solid-state physics and quantum chemistry.Comment: v2: Major revison. Added information on relation to the gradient
expansion and to local hybrids, improved discussion of size consistency and
of performance relative to other functional
The Fermionic Density-functional at Feshbach Resonance
We consider a dilute gas of neutral unpolarized fermionic atoms at zero
temperature.The atoms interact via a short range (tunable) attractive
interaction. We demonstrate analytically a curious property of the gas at
unitarity. Namely, the correlation energy of the gas, evaluated by second order
perturbation theory, has the same density dependence as the first order
exchange energy, and the two almost exactly cancel each other at Feshbach
resonance irrespective of the shape of the potential, provided . Here is the range of the two-body potential, and is
defined through the number density . The implications of this
result for universality is discussed.Comment: Five pages, one table. accepted for publication in PR
Exchange parameters from approximate self-interaction correction scheme
The approximate atomic self-interaction corrections (ASIC) method to density
functional theory is put to the test by calculating the exchange interaction
for a number of prototypical materials, critical to local exchange and
correlation functionals. ASIC total energy calculations are mapped onto an
Heisenberg pair-wise interaction and the exchange constants J are compared to
those obtained with other methods. In general the ASIC scheme drastically
improves the bandstructure, which for almost all the cases investigated
resemble closely available photo-emission data. In contrast the results for the
exchange parameters are less satisfactory. Although ASIC performs reasonably
well for systems where the magnetism originates from half-filled bands, it
suffers from similar problems than those of LDA for other situations. In
particular the exchange constants are still overestimated. This reflects a
subtle interplay between exchange and correlation energy, not captured by the
ASIC.Comment: 10 page
Ecdysteroids: A novel class of anabolic agents?
Increasing numbers of dietary supplements with ecdysteroids are marketed as “natural anabolic agents”. Results of recent studies suggested that their anabolic effect is mediated by estrogen receptor (ER) binding. Within this study the anabolic potency of ecdysterone was compared to well characterized anabolic substances. Effects on the fiber sizes of the soleus muscle in rats as well the diameter of C2C12 derived myotubes were used as biological readouts. Ecdysterone exhibited a strong hypertrophic effect on the fiber size of rat soleus muscle that was found even stronger compared to the test compounds metandienone (dianabol), estradienedione (trenbolox), and SARM S 1, all administered in the same dose (5 mg/kg body weight, for 21 days). In C2C12 myotubes ecdysterone (1 µM) induced a significant increase of the diameter comparable to dihydrotestosterone (1 µM) and IGF 1 (1.3 nM). Molecular docking experiments supported the ERβ mediated action of ecdysterone. To clarify its status in sports, ecdysterone should be considered to be included in the class “S1.2 Other Anabolic Agents” of the list of prohibited substances of the World Anti-Doping Agency
Design and Implementation of a Measurement-Based Policy-Driven Resource Management Framework For Converged Networks
This paper presents the design and implementation of a measurement-based QoS
and resource management framework, CNQF (Converged Networks QoS Management
Framework). CNQF is designed to provide unified, scalable QoS control and
resource management through the use of a policy-based network management
paradigm. It achieves this via distributed functional entities that are
deployed to co-ordinate the resources of the transport network through
centralized policy-driven decisions supported by measurement-based control
architecture. We present the CNQF architecture, implementation of the prototype
and validation of various inbuilt QoS control mechanisms using real traffic
flows on a Linux-based experimental test bed.Comment: in Ictact Journal On Communication Technology: Special Issue On Next
Generation Wireless Networks And Applications, June 2011, Volume 2, Issue 2,
Issn: 2229-6948(Online
Hole polaron formation and migration in olivine phosphate materials
By combining first principles calculations and experimental XPS measurements,
we investigate the electronic structure of potential Li-ion battery cathode
materials LiMPO4 (M=Mn,Fe,Co,Ni) to uncover the underlying mechanisms that
determine small hole polaron formation and migration. We show that small hole
polaron formation depends on features in the electronic structure near the
valence-band maximum and that, calculationally, these features depend on the
methodology chosen for dealing with the correlated nature of the
transition-metal d-derived states in these systems. Comparison with experiment
reveals that a hybrid functional approach is superior to GGA+U in correctly
reproducing the XPS spectra. Using this approach we find that LiNiPO4 cannot
support small hole polarons, but that the other three compounds can. The
migration barrier is determined mainly by the strong or weak bonding nature of
the states at the top of the valence band, resulting in a substantially higher
barrier for LiMnPO4 than for LiCoPO4 or LiFePO4
Region of hadron-quark mixed phase in hybrid stars
Hadron--quark mixed phase is expected in a wide region of the inner structure
of hybrid stars. However, we show that the hadron--quark mixed phase should be
restricted to a narrower region to because of the charge screening effect. The
narrow region of the mixed phase seems to explain physical phenomena of neutron
stars such as the strong magnetic field and glitch phenomena, and it would give
a new cooling curve for the neutron star.Comment: to be published in Physical Review
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