On the ground state energy of a two-dimensional electron fluid

A new theory of the ground state energy of a two-dimensional electron fluid is presented. It is shown that the ring diagram contribution changes its analytical behavior atr _s =2^1/2, wherer _s is the usual density parameter defined by r_S = 1/a ₀( n)^1/2,a ₀ being the Bohr radius andn is the electron density. For smallr _s , a high density series is obtained in agreement with the previous calculation. For larger _s , a hitherto unknown low density series is obtained. In the low density region, the first order exchange energy is completely cancelled out by a term from the ring contribution so that the ground state energy decreases in proportion tor _s ^–2/3 , followed byr _s ^/–4/3 and higher order terms. The energy is found to be minimum atr _s=1.4757, the minimum value being –0.481915 Rydbergs.     

The 2‐matrix of the spin‐polarized electron gas: contraction sum rules and spectral resolutions

The spin‐polarized homogeneous electron gas with densities ρ_↑ and ρ_↓ for electrons with spin ‘up’ (↑) and spin ‘down’ (↓), respectively, is systematically analyzed with respect to its lowest‐order reduced densities and density matrices and their mutual relations. The three 2‐body reduced density matrices γ_↑↑, γ_↓↓, γ_a are 4‐point functions for electron pairs with spins ↑↑, ↓↓, and antiparallel, respectively. From them, three functions G_↑↑(x,y), G_↓↓(x,y), G_a(x,y), depending on only two variables, are derived. These functions contain not only the pair densities according to g_↑↑(r) = G_↑uarr;(0,r), g_↓↓(r) = G_↓↓(0,r), g_a(r) = G_a(0,r) with r = | r ₁ ‐ r ₂|, but also the 1‐body reduced density matrices γ_↑ and γ_↓ being 2‐point functions according to γ_s = ρ_sf_s and f_s(r) = G_ss(r, ∞) with s = ↑,↓ and r = | r ₁ ‐ r ^′₁|. The contraction properties of the 2‐body reduced density matrices lead to three sum rules to be obeyed by the three key functions G_ss, G_a. These contraction sum rules contain corresponding normalization sum rules as special cases. The momentum distributions n_↑(k) and n_↓(k), following from f_↑(r) and f_↓(r) by Fourier transform, are correctly normalized through f_s(0) = 1. In addition to the non‐negativity conditions n_s(k),g_ss(r),g_a(r) ≥ 0 [these quantities are probabilities], it holds n_s(k) ≤ 1 and g_ss(0) = 0 due to the Pauli principle and g_a(0) ≤ 1 due to the Coulomb repulsion. Recent parametrizations of the pair densities of the spin‐unpolarized homogeneous electron gas in terms of 2‐body wave functions (geminals) and corresponding occupancies are generalized (i) to the spin‐polarized case and (ii) to the 2‐body reduced density matrix giving thus its spectral resolutions.     

Moments of the Percus-Yevick hard-sphere correlation function

A simple recursive relation is derived for the momentsM _n ,n=1, 2,..., of the Percus-Yevick correlation functionh(r) for identical hard spheres. TheM _n are rational functions of the volume fractionw occupied by the spheres; the first ten are given explicitly, and a single-term asymptotic form is obtained to suffice for the rest. Applications of theM _n(w) include testing different approximations forh by numerical integration ofh(r) r ⁿ . We compare exact moments with shell approximationsM _n [h ^s ] corresponding to integration fromr=0 tos+1 fors=3–8, and with hybrid approximationsM _n [h ^s +h ^a ] which supplement the shell approximations with integrals of an asymptotic tail froms+1 to . For a givens, the hybrid approximation is better forw increasing than the shell approximation, andM _n [h ³+h ^a ] is even better thanM _n [h ⁸]     

Static structure factor of electrons around a heavy positively charged impurity in a one-component quantum rare plasma

An expression for the static structure factor,g ⁺⁻ (r), of electrons at a distancer from an infinitely heavy positively charged particle in a one component quantum rare plasma has been obtained in linear response theory using an appropriate quantum dielectric function of the rare plasma. The expression is a complicated function of the electron plasma frequency, Debye screening length andr, but reduces to that of classical plasma when quantum corrections are neglected. Forr<r _s (2r _s being the mean distance between two electrons), the temperature dependentg ⁺⁻ (r) has larger values in quantum case in comparison to that in classical situation and keeps increasing with decrease inr, more so at low temperatures when de-Broglie wavelength becomes larger and a considerable fraction ofr _s.     

A LOI-RCCE methodology for reducing chemical kinetics, with application to laminar premixed flames

A framework for automated development of reduced mechanisms is presented by combining the methodologies of level of importance (LOI) and rate-controlled constrained equilibrium (RCCE). It is shown that these methods are complimentary, as they deal with different aspects of the overall reduction problem: LOI is a method of determining the species governed by fast/slow scales, while RCCE is a physical model that yields ODEs that describe the reduced model for a given selection. The potential for the synergy of the two methods is demonstrated by reducing a comprehensive mechanism for propane combustion (117 species, 665 reactions) and applying the reduced mechanism to the problem of 1-D laminar flame propagation. Results show that RCCE yields substantial CPU gainings, while predicting the major species as well as important minor species (such as radicals and C₂H₂) with sufficient accuracy.     

Effect of a lattice upon an interacting system of electrons in two dimensions: Breakdown of scaling and decay of persistent currents

The ground state of an electron gas is characterized by the interparticle spacing to the effective Bohr radius ratio r _s = a/a _B ^*. For polarized electrons on a two dimensional square lattice with Coulomb repulsion, we study the threshold value r _s ^* below which the lattice spacing s becomes a relevant scale and r _s ceases to be the scaling parameter. For systems of small ratios s/a _B ^*, s becomes only relevant at small r _s (large densities) where one has a quantum fluid with a deformed Fermi surface. For systems of large s/a _B ^*, s plays also a role at large r _s (small densities) where one has a Wigner solid, the lattice limiting its harmonic vibrations. The thermodynamic limit of physical systems of different a _B ^* is qualitatively discussed, before quantitatively studying the lattice effects occurring at large r _s . Using a few particle system, we compare exact numerical results obtained with a lattice and analytical perturbative expansions obtained in the continuum limit. Three criteria giving similar values for the lattice threshold r _s ^* are proposed. The first one is a delocalization criterion in the Fock basis of lattice site orbitals. The second one uses the persistent current which can depend on the interaction in a lattice, while it becomes independent of the interaction in the continuum limit. The third one takes into account the limit imposed by the lattice to the harmonic vibrations of the electron solid.Received: 20 January 2004, Published online: 18 June 2004PACS: 71.10.-w Theories and models of many-electron systems - 71.10.Fd Lattice fermion models (Hubbard model, etc.) - 73.20.Qt Electron solids     

Effects of linking chain length and magnetic field on the kinetics of photoprocesses in covalently bonded porphyrin—viologen dyads

The formation and decay kinetics of chain linked triplet radical pairs derived from photo-induced electron transfer reactions in a series of 21 zinc porphyrin-flexible spacer-viologen (ZnP-Sp _n -Vi²⁺) dyads containing 2–138 atoms (n) in the spacer, have been examined by nanosecond laser flash photolysis techniques in an external magnetic field. In non-viscous polar solvents (acetone and CHCl₃ plus CH₃OH = 1:1 v/v), the effect of the spacer length on the rate constant of forward electron transfer can be described by the equation: k _et = k ⁰ _et(n + 6)^?1.5, with k ⁰ _et = 3 × 10¹⁰ s^?1 and 1.2 × 10¹⁰ s^?1 for electron transfer from the singlet and triplet states of ZnP, respectively. In zero magnetic field, the value of the triplet radical pair recombination rate constant, k _r(0) = 0.7 × 10⁶-8 × 10⁶ s^?1, is significantly smaller than k _et. The dependence of k _r(0) on n has an extremum with the maximum near n = 20. In a strong magnetic field (B = 0.21 T), significant retardation of triplet radical pair recombination is observed. In strong magnetic fields the effect of the chain length on triplet radical pair recombination rates is rather small and k _r(B) may vary in the range 0.3 × 10⁶-1 × 10⁷ s^?1. The phenomena observed are discussed in terms of the interplay of molecular and spin dynamics in the limits of slow and fast encounters, taking into account the exchange-interaction.     

Higher order terms in the inflaton potential and the lower bound on the tensor to scalar ratio r

The MCMC analysis of the CMB + LSS data in the context of the Ginsburg–Landau approach to inflation indicated that the fourth degree double-well inflaton potential in new inflation gives an excellent fit of the present CMB and LSS data. This provided a lower bound for the ratio r of the tensor to scalar fluctuations and as most probable value r ? 0.05, within reach of the forthcoming CMB observations. In this paper we systematically analyze the effects of arbitrarily higher order terms in the inflaton potential on the CMB observables: spectral index n_s and ratio r. Furthermore, we compute in close form the inflaton potential dynamically generated when the inflaton field is a fermion condensate in the inflationary universe. This inflaton potential turns out to belong to the Ginsburg–Landau class too. The theoretical values in the (n_s, r) plane for all double well inflaton potentials in the Ginsburg–Landau approach (including the potential generated by fermions) fall inside a universal banana-shaped region B. The upper border of the banana-shaped region B is given by the fourth order double-well potential and provides an upper bound for the ratio r. The lower border of B is defined by the quadratic plus an infinite barrier inflaton potential and provides a lower bound for the ratio r. For example, the current best value of the spectral index n_s = 0.964, implies r is in the interval: 0.021 < r < 0.053. Interestingly enough, this range is within reach of forthcoming CMB observations.     

Thermodynamics of an interacting Fermi system in the static fluctuation approximation

We suggest a new method of calculation of the equilibrium correlation functions of an arbitrary order for the interacting Fermi-gas model in the framework of the static fluctuation approximation method. This method based only on a single and controllable approximation allows obtaining the so-called far-distance equations. These equations connecting the quantum states of a Fermi particle with variables of the local field operator contain all necessary information related to the calculation of the desired correlation functions and basic thermodynamic parameters of the many-body system. The basic expressions for the mean energy and heat capacity for the electron gas at low temperatures in the high-density limit were obtained. All expressions are given in the units of r _s , where r _s determines the ratio of a mean distance between electrons to the Bohr radius a ₀. In these expressions, we calculate terms of the respective order r _s and r _s ². It is also shown that the static fluctuation approximation allows finding the terms related to higher orders of the decomposition with respect to the parameter r _s .     

Nanostructures and magnetic properties of cobalt ferrite (CoFe2O4) fabricated by electrospinning

This paper describes the fabrication of cobalt ferrite (CoFe₂O₄) nanostructures (in the form of nanofibers and nanoparticles) by the electrospinning method using a solution that contained poly(vinyl pyrrolidone) (PVP) and cheap Co and Fe nitrates as metal sources. The as-spun and calcined CoFe₂O₄/PVP composite samples were characterized by TG-DTA, X-ray diffraction, FT-IR, SEM and TEM, respectively. After calcination of the as-spun CoFe₂O₄/PVP composite nanofibers (fiber size of 320±48 nm in diameter) at 500, 600, and 800°C in air for 3 h with different heating rates of 5 or 20°C/min, either NiFe₂O₄ nanofibers of ∼10−200 nm in diameter or nanoparticles with particle sizes of ∼50−400 nm having a well-developed spinel structure were successfully obtained. The crystal structure and morphology of the nanofibers were influenced by the calcination temperature and heating rate. A faster heating rate allowed for a rapid removal of the PVP matrix and resulted in a complete change from fibrous structure to particle in the calcined CoFe₂O₄/PVP composite nanofibers. Room temperature magnetization results showed a ferromagnetic behavior of the calcined CoFe₂O₄/PVP composite nanofibers, having their hysteresis loops in the field range of ± 4500 and 3000 Oe for the samples calcined respectively with heating rates of 5 and 20°C/min. The values of the specific magnetization (M _s) at 10 kOe, remnant magnetization (M _r), M _r/M _s ratio, and coercive forces (H _c) are obtained from hysteresis loops. It was found that the values of M _s, M _r, M _r/M _s, and H _c depended strongly on morphology of the CoFe₂O₄ nanostructures.     

Andreev-Lifshitz supersolid revisited for a few electrons on a square lattice II

In this second paper, using N = 3 polarized electrons (spinless fermions) interacting via a U/r Coulomb repulsion on a two dimensional L×L square lattice with periodic boundary conditions and nearest neighbor hopping t, we show that a single unpaired fermion can co-exist with a correlated two particle Wigner molecule for intermediate values of the Coulomb energy to kinetic energy ratio r _s = UL/(2t ). This supports in an ultimate mesoscopic limit a possibility proposed by Andreev and Lifshitz for the thermodynamic limit: a quantum crystal may have delocalized defects without melting, the number of sites of the crystalline array being smaller than the total number of particles. When L = 6, the ground state exhibits four regimes as r_s increases: a Hartree-Fock regime, a first supersolid regime where a correlated pair co-exists with a third fully delocalized particle, a second supersolid regime where the third particle is partly delocalized, and eventually a correlated lattice regime. Received 22 October 2002 Published online 23 May 2003 RID="a" ID="a"e-mail: jpichard@cea.fr     

Eigenvalues of graphs with twofold symmetry

There are many cases in which the spectrum of a graph contains the complete spectrum of a smaller graph. The larger (composite) graph and the smaller (component) graph are said to be subspectral. It is shown here that whenever a composite graph G has a twofold symmetry operation which defines two equivalent sets of vertices r and s, it is possible to construct two subspectral components G ₊ and G _-, whose eigenvalues, taken jointly, comprise the full spectrum of G. The following rules are given for constructing the components. (1) Draw the r set of vertices and all the edges connecting the members of the set. Then examine in G the vertices through which r and s are connected (the so-called bridging vertices). (2) If a bridging vertex r ₁ is connected to its symmetry-equivalent partner s ₁, then r ₁ is weighted +1 in G ₊ and -1 in G _-. (3) If r ₁ is connected to a vertex s ₂ which is symmetry-equivalent to a second bridging vertex r ₂ in r, then the weight of the edge between r ₁ and r ₂ in G (+1 if they are connected, zero if they are not) is increased by one unit in G ₊ and decreased by one unit in G _-. The derivation of these rules is shown, and the relationship between the spectrum of G and the spectra of G ₊ and G _- is explained in terms of the symmetry properties of the adjacency matrix of G.     

CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives

Quantitative structure–property relationships (QSPRs) between the molecular structure of [C₆₀] and [C₇₀] fullerene derivatives and their solubility in chlorobenzene (mg/mL) have been established by means of CORAL (CORrelations And Logic) freeware. The CORAL models are based on representation of the molecular structure by simplified molecular input line entry system (SMILES). Three random splits into the training and the external validation sets have been examined. The ranges of statistical characteristics of these models are as follows: n = 18, r ² = 0.748–0.815, s = 15.1 –17.5 (mg/mL), F = 47–71 (training set); n = 9, r ² = 0.806–0.936, s = 12.5–17.5 (mg/mL), F = 29–103 (validation set).     

Ferromagnetism of the electron gas

The ground-state energy of the ferromagnetic electron gas is calculated for the relative polarizationζ=0−1 and the interelectron separationr _s =5−12. The method consists in describing the electron gas approximately by a quadratic boson Hamiltonian, and contains the random-phase approximation as a special case. Numerical studies show that in both the random-phase and the present approximations the paramagnetic state has the lowest energy: the energy increases withζ for all values ofr _s considered. In the present approximation instabilities are found to occur forr _s above a critical value, due to exchange processes of finite momentum transfers. Forζ=0 this critical value ofr _s is 9.4; it decreases with increasingζ. However, the fully-polarized state (ζ=1), which lies above the rest, is always stable. The conclusions are as follows: (1) Forr _s <9.4 the electron gas is paramagnetic. (2) Atr _s =9.4 it goes over to the fully-polarized ferromagnetic state. (3) This phase transition requires an energy absorption of 0.03 rydberg per electron. (4) The fully-polarized state is not obtainable as the limitζ→1.     

A comprehensive approach to an equation of state for hard spheres and Lennard-Jones fluids

We present a simple method of obtaining various equations of state for hard sphere fluid in a simple unifying way.We will guess equations of state by using suitable axiomatic functional forms (n=1,2,3,4,5) for surface tension S n m (r),r ≥ d/2 with intermolecular separation r as a variable,where m is an arbitrary real number (pole).Among the equations of state obtained in this way are Percus-Yevick,scaled particle theory and Carnahan-Starling equations of state.In addition,we have found a simple equation of state for the hard sphere fluid in the region that represents the simulation data accurately.It is found that for both hard sphere fluids as well as Lennard-Jones fluids,with m=3/4 the derived equation of state (EOS) gives results which are in good agreement with computer simulation results.Furthermore,this equation of state gives the Percus-Yevick (pressure) EOS for the m=0,the Carnahan-Starling EOS for m=4/5,while for the value of m=1 it corresponds to a scaled particle theory EOS.     

An efficient method for calculating the pair distribution functions of a ternary hard-sphere system in r space within the Percus-Yevick approximation

We present a direct method which allows an accurate and—at the same time—economical calculation of the pair distribution functions (PDFs) g_ij (r) of an additive ternary hard-sphere system within the Percus—Yevick approximation. The approach is based on the fact that for this approximation the Laplace transforms [?_ij (s)] of the PDFs are known analytically, so that the inversion of the ?_ij (s) into r space can be performed exactly. The expressions presented here allow the determination of the ?_ij (r) for r values up to 8R ₁, R ₁ being the diameter of the smallest species; this range in r space should be sufficient for applications in standard algorithms of liquid state theory, such as thermodynamic perturbation theories or integral-equation approaches.     

Andreev-Lifshitz supersolid revisited for a few electrons on a square lattice. I

In 1969, Andreev and Lifshitz have conjectured the existence of a supersolid phase taking place at zero temperature between the quantum liquid and the solid. In this and a succeeding paper, we re-visit this issue for a few polarized electrons (spinless fermions) interacting via a U/r Coulomb repulsion on a two dimensional L×L square lattice with periodic boundary conditions and nearest neighbor hopping t. This paper is restricted to the magic number of particles N = 4 for which a square Wigner molecule is formed when U increases and to the size L = 6 suitable for exact numerical diagonalizations. When the Coulomb energy to kinetic energy ratio r _s = UL/(2t ) reaches a value r _s ^F ≈ 10, there is a level crossing between ground states of different momenta. Above r _s ^F, the mesoscopic crystallization proceeds through an intermediate regime ( r _s ^F < r _s < r _s ^W ≈ 28) where unpaired fermions with a reduced Fermi energy co-exist with a strongly paired, nearly solid assembly. We suggest that this is the mesoscopic trace of the supersolid proposed by Andreev and Lifshitz. When a random substrate is included, the level crossing at r _s ^F is avoided and gives rise to a lower threshold r _s ^F(W) < r _s ^F where two usual approximations break down: the Wigner surmise for the distribution of the first energy excitation and the Hartree-Fock approximation for the ground state. Received 21 June 2002 Published online 14 February 2003 RID="a" ID="a"e-mail: jpichard@cea.fr