755 research outputs found
Quantum atomic delocalization vs. structural disorder in amorphous silicon
Quantum effects on the atom delocalization in amorphous silicon have been
studied by path-integral Monte Carlo simulations from 30 to 800 K. The quantum
delocalization is appreciable vs. topological disorder, as seen from structural
observables such as the radial distribution function (RDF). At low
temperatures, the width of the first peak in the RDF increases by a factor of
1.5 due to quantum effects. The overall anharmonicity of the solid vibrations
at finite temperatures in amorphous silicon is clearly larger than in the
crystalline material. Low-energy vibrational modes are mainly located on
coordination defects in the amorphous material.Comment: 5 pages, 5 PS figures, REVTE
Probing Disordered Substrates by Imaging the Adsorbate in its Fluid Phase
Several recent imaging experiments access the equilibrium density profiles of
interacting particles confined to a two-dimensional substrate. When these
particles are in a fluid phase, we show that such data yields precise
information regarding substrate disorder as reflected in one-point functions
and two-point correlations of the fluid. Using Monte Carlo simulations and
replica generalizations of liquid state theories, we extract unusual two-point
correlations of time-averaged density inhomogeneities induced by disorder.
Distribution functions such as these have not hitherto been measured but should
be experimentally accessible.Comment: 10 pages revtex 4 figure
Coexistence and Criticality in Size-Asymmetric Hard-Core Electrolytes
Liquid-vapor coexistence curves and critical parameters for hard-core 1:1
electrolyte models with diameter ratios lambda = sigma_{-}/\sigma_{+}=1 to 5.7
have been studied by fine-discretization Monte Carlo methods. Normalizing via
the length scale sigma_{+-}=(sigma_{+} + sigma_{-})/2 relevant for the low
densities in question, both Tc* (=kB Tc sigma_{+-}/q^2 and rhoc* (= rhoc sigma
_{+-}^{3}) decrease rapidly (from ~ 0.05 to 0.03 and 0.08 to 0.04,
respectively) as lambda increases. These trends, which unequivocally contradict
current theories, are closely mirrored by results for tightly tethered dipolar
dimers (with Tc* lower by ~ 0-11% and rhoc* greater by 37-12%).Comment: 4 pages, 5 figure
Resolution of Biphasic Binding of the Opioid Antagonist Naltrexone in Brain Membranes
In synaptosomal membranes from rat brain cortex, in the presence of 150 m M NaC1, the opioid antagonist [ 3 H] naltrexone bound to two populations of receptor sites with affinities of 0.27 and 4.3 n M , respectively. Guanosine-5′-(3-thiotriphosphate) had little modulating effect and did not alter the biphasic nature of ligand binding. On the other hand, receptor-selective opioids differentially inhibited the two binding components of [ 3 H] naltrexone. As shown by nonlinear least-squares analysis, the Μ opioids Tyr-D-Ala-Gly-(Me)Phe-Gly-ol or sufentanil abolished high-affinity [ 3 H] naltrexone binding, whereas the Δ-selective ligands [D- Pen 2 , D-Pen 5 ] enkephalin, ICI 174, 864, and oxymorphindole inhibited and eventually eliminated the low-affinity component in a concentration-dependent manner. These results indicate that, in contrast to the guanine nucleotide-sensitive biphasic binding of opioid-alkaloid agonists, the heterogeneity of naltrexone binding in brain membranes reflects ligand interaction with different opioid-receptor types.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/66340/1/j.1471-4159.1991.tb08288.x.pd
Molar volume of solid isotopic helium mixtures
Solid isotopic helium mixtures have been studied by path-integral Monte Carlo
simulations in the isothermal-isobaric ensemble. This method allowed us to
study the molar volume as a function of temperature, pressure, and isotopic
composition. At 25 K and 0.2 GPa, the relative difference between molar volumes
of isotopically-pure crystals of 3He and 4He is found to be about 3%. This
difference decreases under pressure, and for 12 GPa it is smaller than 1%. For
isotopically-mixed crystals, a linear relation between lattice parameters and
concentrations of helium isotopes is found, in agreement with Vegard's law. The
virtual crystal approximation, valid for isotopic mixtures of heavier atoms,
does not give reliable results for solid solutions of helium isotopes.Comment: 7 pages, 5 figure
A Self-Consistent First-Principles Technique Having Linear Scaling
An algorithm for first-principles electronic structure calculations having a
computational cost which scales linearly with the system size is presented. Our
method exploits the real-space localization of the density matrix, and in this
respect it is related to the technique of Li, Nunes and Vanderbilt. The density
matrix is expressed in terms of localized support functions, and a matrix of
variational parameters, L, having a finite spatial range. The total energy is
minimized with respect to both the support functions and the elements of the L
matrix. The method is variational, and becomes exact as the ranges of the
support functions and the L matrix are increased. We have tested the method on
crystalline silicon systems containing up to 216 atoms, and we discuss some of
these results.Comment: 12 pages, REVTeX, 2 figure
Optimized random phase approximations for arbitrary reference systems: extremum conditions and thermodynamic consistence
The optimized random phase approximation (ORPA) for classical liquids is
re-examined in the framework of the generating functional approach to the
integral equations. We show that the two main variants of the approximation
correspond to the addition of the same correction to two different first order
approximations of the homogeneous liquid free energy. Furthermore, we show that
it is possible to consistently use the ORPA with arbitrary reference systems
described by continuous potentials and that the same approximation is
equivalent to a particular extremum condition for the corresponding generating
functional. Finally, it is possible to enforce the thermodynamic consistence
between the thermal and the virial route to the equation of state by requiring
the global extremum condition on the generating functional.Comment: 8 pages, RevTe
Towards a Linear-Scaling DFT Technique: The Density Matrix Approach
A recently proposed linear-scaling scheme for density-functional
pseudopotential calculations is described in detail. The method is based on a
formulation of density functional theory in which the ground state energy is
determined by minimization with respect to the density matrix, subject to the
condition that the eigenvalues of the latter lie in the range [0,1].
Linear-scaling behavior is achieved by requiring that the density matrix should
vanish when the separation of its arguments exceeds a chosen cutoff. The
limitation on the eigenvalue range is imposed by the method of Li, Nunes and
Vanderbilt. The scheme is implemented by calculating all terms in the energy on
a uniform real-space grid, and minimization is performed using the
conjugate-gradient method. Tests on a 512-atom Si system show that the total
energy converges rapidly as the range of the density matrix is increased. A
discussion of the relation between the present method and other linear-scaling
methods is given, and some problems that still require solution are indicated.Comment: REVTeX file, 27 pages with 4 uuencoded postscript figure
Basis Functions for Linear-Scaling First-Principles Calculations
In the framework of a recently reported linear-scaling method for
density-functional-pseudopotential calculations, we investigate the use of
localized basis functions for such work. We propose a basis set in which each
local orbital is represented in terms of an array of `blip functions'' on the
points of a grid. We analyze the relation between blip-function basis sets and
the plane-wave basis used in standard pseudopotential methods, derive criteria
for the approximate equivalence of the two, and describe practical tests of
these criteria. Techniques are presented for using blip-function basis sets in
linear-scaling calculations, and numerical tests of these techniques are
reported for Si crystal using both local and non-local pseudopotentials. We
find rapid convergence of the total energy to the values given by standard
plane-wave calculations as the radius of the linear-scaling localized orbitals
is increased.Comment: revtex file, with two encapsulated postscript figures, uses epsf.sty,
submitted to Phys. Rev.
Composition Dependence of the Structure and Electronic Properties of Liquid Ga-Se Alloys Studied by Ab Initio Molecular Dynamics Simulation
Ab initio molecular dynamics simulation is used to study the structure and
electronic properties of the liquid Ga-Se system at the three compositions
GaSe, GaSe and GaSe, and of the GaSe and GaSe crystals. The
calculated equilibrium structure of GaSe crystal agrees well with available
experimental data. The neutron-weighted liquid structure factors calculated
from the simulations are in reasonable agreement with recent neutron
diffraction measurements. Simulation results for the partial radial
distribution functions show that the liquid structure is closely related to
that of the crystals. A close similarity between solid and liquid is also found
for the electronic density of states and charge density. The calculated
electronic conductivity decreases strongly with increasing Se content, in
accord with experimental measurements.Comment: REVTeX, 8 pages and 12 uuencoded PostScript figures, submitted to
Phys. Rev. B. corresponding author: [email protected]
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