Can density functional theory make use of experimentally determined ground-state electron densities via the Dirac density matrix for molecules of biological interest?

More than four decades ago, March and Murray gave a perturbation theory of the single-particle(s) Dirac density matrix γs(r,r^′)${\gamma }_s(r,r^{\prime })$ to all orders in a given one-body potential energy V(r)$V(r)$. However, for density functional theory in orbital-free form, one requires the functional γs[ρ]${\gamma }_s[\rho ]$ where ρ(r)$\rho (r)$ is the ground-state electron density. Therefore, in the present study, a first-order non-linear differential equation is proposed for γs${\gamma }_s$ in terms of ρ(r)$\rho (r)$ and ∇ρ(r)$\mathrm{\nabla }\rho (r)$, plus the single-particle kinetic energy. Since this latter quantity is itself known to be a functional of ρ  , the existence of such an equation for γs${\gamma }_s$ would be a significant step along the road to determining the desired functional γs[ρ]${\gamma }_s[\rho ]$. As yet, we have succeeded in giving a rigorous proof of the proposed differential equation for γs(r,r^′)${\gamma }_s(r,r^{\prime })$ only for one- and two-level molecules. If it is subsequently proved for an arbitrary number of levels, which we believe should be possible, it would then allow γs${\gamma }_s$ to be calculated for molecules of biological interest, from experimentally measured ground-state densities ρ(r)$\rho (r)$, as the approach is entirely orbital-free.     

Hadro-charmonium

We argue that relatively compact charmonium states, J/ψ$J/\psi$, ψ(2S)$\psi (2S)$, χc${\chi }_c$, can very likely be bound inside light hadronic matter, in particular inside higher resonances made from light quarks and/or gluons. The charmonium state in such binding essentially retains its properties, so that the bound system decays into light mesons and the particular charmonium resonance. Thus such bound states of a new type, which we call hadro-charmonium, may explain the properties of some of the recently observed resonant peaks, in particular of Y(4.26)$Y(4.26)$, Y(4.32–4.36)$Y(4.32\text{–}4.36)$, Y(4.66)$Y(4.66)$, and Z(4.43)$Z(4.43)$. We discuss further possible implications of the suggested picture for the observed states and existence of other states of hadro-charmonium and hadro-bottomonium.     

Constraints on kinematic models from the latest observational data

Kinematical models are constrained by the latest observational data from geometry-distance measurements, which include 557 type Ia supernovae (SNIa) Union2 data and 15 observational Hubble data. Considering two parameterized deceleration parameter, the values of current deceleration parameter q₀$q_0$, jerk parameter j₀$j_0$ and transition redshift zT$z_T$, are obtained. Furthermore, we show the departures for two parameterized kinematical models from ΛCDM model according to the evolutions of jerk parameter j(z)$j(z)$. Also, it is shown that the constraint on jerk parameter j(z)$j(z)$ is weak by the current geometrical observed data.     

The nature of ZZ branes

In minimal non-critical string theory we show that the principal (r,s)$(r,s)$ ZZ brane can be viewed as the basic (1,1)$(1,1)$ ZZ boundary state tensored with the (r,s)$(r,s)$ Cardy boundary state. In this sense there exists only one ZZ boundary state, the basic (1,1)$(1,1)$ boundary state.     

Dynamical SUSY breaking in heterotic M-theory

It is shown that four-dimensional N=1$N=1$ supersymmetric QCD with massive flavors in the fundamental representation of the gauge group can be realized in the hidden sector of E₈×E₈$E_8\times E_8$ heterotic string vacua. The number of flavors can be chosen to lie in the range of validity of the free-magnetic dual, using which one can demonstrate the existence of long-lived meta-stable non-supersymmetric vacua. This is shown explicitly for the gauge group Spin(10)$\mathit{Spin}(10)$, but the methods are applicable to Spin(Nc)$\mathit{Spin}(N_c)$, SU(Nc)$\mathit{SU}(N_c)$ and Sp(Nc)$\mathit{Sp}(N_c)$ for a wide range of color index Nc$N_c$. Hidden sectors of this type can potentially be used as a mechanism to break supersymmetry within the context of heterotic M-theory.     

Vacuum phase transition at nonzero baryon density

It is argued that the dominant contribution to the interaction of quark–gluon plasma at moderate T?Tc$T?T_c$ is given by the nonperturbative vacuum field correlators. Basing on that nonperturbative equation of state of quark–gluon plasma is computed and in the lowest approximation expressed in terms of absolute values of Polyakov lines for quarks and gluons Lfund(T),Ladj(T)=(Lfund)^9/4$L_{\mathrm{fund}}(T),L_{\mathrm{adj}}(T)={(L_{\mathrm{fund}})}^{9/4}$ known from lattice and analytic calculations. Phase transition at any μ   is described as a transition due to vanishing of one of correlators, DE(x)$D^E(x)$, which implies the change of gluonic condensate ΔG₂$\mathrm{\Delta }{G}_2$. Resulting transition temperature Tc(μ)$T_c(\mu )$ is calculated in terms of ΔG₂$\mathrm{\Delta }{G}_2$ and Lfund(Tc)$L_{\mathrm{fund}}(T_c)$. The phase curve Tc(μ)$T_c(\mu )$ is in a good agreement with lattice data. In particular Tc(0)=0.27$T_c(0)=0.27$; 0.19; 0.17 GeV$0.17\text{ GeV}$ for nf=0,2,3$n_f=0,2,3$ and fixed ΔG₂=0.0035 GeV⁴$\mathrm{\Delta }{G}_2=0.0035{\text{ GeV}}^4$.     

Partition function zeros of the antiferromagnetic Ising model on triangular lattice in the complex temperature plane for nonzero magnetic field

The grand partition functions Z(T,B)$Z(T,B)$ of the Ising model on L×L$L\times L$ triangular lattices with fully periodic boundary conditions, as a function of temperature T and magnetic field B  , are evaluated exactly for L<12$L<12$ (using microcanonical transfer matrix) and approximately for L?12$L?12$ (using Wang–Landau Monte Carlo algorithm). From Z(T,B)$Z(T,B)$, the distributions of the partition function zeros of the triangular-lattice Ising model in the complex temperature plane for real B≠0$B\ne 0$ are obtained and discussed for the first time. The critical points aN(x)$a_N(x)$ and the thermal scaling exponents yt(x)$y_t(x)$ of the triangular-lattice Ising antiferromagnet, for various values of x=e−2βB$x=e^{-2\beta B}$, are estimated using the partition function zeros.     

Transition between SU(4) and SU(2) Kondo effect

Motivated by experiments in nanoscopic systems, we study a generalized Anderson, which consist of two spin degenerate doublets hybridized to a singlet by the promotion of an electron to two conduction bands, as a function of the energy separation δ$\delta$ between both doublets. For δ=0$\delta =0$ or very large, the model is equivalent to a one-level SU(N$N$) Anderson model, with N=4$N=4$ and 2 respectively. We study the evolution of the spectral density for both doublets (ρ_1σ(ω)${\rho }_{1\sigma }(\omega )$ and ρ_2σ(ω)${\rho }_{2\sigma }(\omega )$) and their width in the Kondo limit as δ$\delta$ is varied, using the non-crossing approximation (NCA). As δ$\delta$ increases, the peak at the Fermi energy in the spectral density (Kondo peak) splits and the density of the doublet of higher energy ρ_2σ(ω)${\rho }_{2\sigma }(\omega )$ shifts above the Ferrmi energy. The Kondo temperature T_K (determined by the half-width at half maximum of the Kondo peak in density of the doublet of lower energy ρ_1σ(ω)${\rho }_{1\sigma }(\omega )$) decreases dramatically. The variation of T_K with δ$\delta$ is reproduced by a simple variational calculation.     

First-order density matrices in one dimension for independent fermions and impenetrable bosons in harmonic traps

To complement existing knowledge of the density matrix γF(x,y)${\gamma }_{\mathrm{F}}(x,y)$ of independent fermions for N   particles in one dimension under harmonic confinement, the corresponding matrix γIB(x,y)${\gamma }_{\mathrm{IB}}(x,y)$ for impenetrable bosons is given for N=2$N=2$ and 3 (with the N=4$N=4$ form available also). For fermions the momentum density is then obtained and illustrated numerically for N=10$N=10$. The boson momentum density is studied analytically at high momentum p  , the coefficients of the p⁻⁴$p^{\mathrm{-4}}$ and p⁻⁶$p^{\mathrm{-6}}$ terms being tabulated for N=2–5$N=2\text{–}5$ inclusive. Their dependence on powers of N   is exhibited numerically. Finally, the functional relationship between γIB(x,y)${\gamma }_{\mathrm{IB}}(x,y)$ and γF(x,y)${\gamma }_{\mathrm{F}}(x,y)$ is formally set out and illustrated.     

Lifshitz-point correlation length exponents from the large-n expansion

The large-n expansion is applied to the calculation of thermal critical exponents describing the critical behavior of spatially anisotropic d-dimensional systems at m  -axial Lifshitz points. We derive the leading non-trivial 1/n$1/n$ correction for the perpendicular correlation-length exponent _νL2${\nu }_{L2}$ and hence several related thermal exponents to order O(1/n)$O(1/n)$. The results are consistent with known large-n expansions for d  -dimensional critical points and isotropic Lifshitz points, as well as with the second-order epsilon expansion about the upper critical dimension d^?=4+m/2$d^{?}=4+m/2$ for generic m∈[0,d]$m\in [0,d]$. Analytical results are given for the special case d=4$d=4$, m=1$m=1$. For uniaxial Lifshitz points in three dimensions, 1/n$1/n$ coefficients are calculated numerically. The estimates of critical exponents at d=3$d=3$, m=1$m=1$ and n=3$n=3$ are discussed.     

Quantum Regge Calculus of Einstein–Cartan theory

We study the Quantum Regge Calculus of Einstein–Cartan theory to describe quantum dynamics of Euclidean space–time discretized as a 4-simplices complex. Tetrad field eμ(x)$e_{\mu }(x)$ and spin-connection field ωμ(x)${\omega }_{\mu }(x)$ are assigned to each 1-simplex. Applying the torsion-free Cartan structure equation to each 2-simplex, we discuss parallel transports and construct a diffeomorphism and local   gauge-invariant Einstein–Cartan action. Invariant holonomies of tetrad and spin-connection fields along large loops are also given. Quantization is defined by a bounded partition function with the measure of SO(4)$\mathit{SO}(4)$-group valued ωμ(x)${\omega }_{\mu }(x)$ fields and Dirac-matrix valued eμ(x)$e_{\mu }(x)$ fields over 4-simplices complex.     

Generalised space–time and duality

In this Letter we consider the previously proposed generalised space–time and investigate the structure of the field theory upon which it is based. In particular, we derive a SO(D,D)$\mathit{SO}(D,D)$ formulation of the bosonic string as a non-linear realisation at lowest levels of E₁₁s_⊗l₁$E_{11}{\otimes }_s{l}_1$ where l₁$l_1$ is the first fundamental representation. We give a Hamiltonian formulation of this theory and carry out its quantisation. We argue that the choice of representation of the quantum theory breaks the manifest SO(D,D)$\mathit{SO}(D,D)$ symmetry but that the symmetry is manifest in a non-commutative field theory. We discuss the implications for the conjectured E₁₁$E_{11}$ symmetry and the role of the l₁$l_1$ representation.     

The puzzle of apparent linear lattice artifacts in the 2d non-linear σ-model and Symanzik's solution

Lattice artifacts in the 2d O(n) non-linear σ  -model are expected to be of the form O(a²)$\mathrm{O}(a^2)$, and hence it was (when first observed) disturbing that some quantities in the O(3)$\mathrm{O}(3)$ model with various actions show parametrically stronger cutoff dependence, apparently O(a)$\mathrm{O}(a)$, up to very large correlation lengths. In a previous letter Balog et al. (2009) [1] we described the solution to this puzzle. Based on the conventional framework of Symanzik's effective action, we showed that there are logarithmic corrections to the O(a²)$\mathrm{O}(a^2)$ artifacts which are especially large (ln³a${\ln }^{3}a$) for n=3$n=3$ and that such artifacts are consistent with the data. In this paper we supply the technical details of this computation. Results of Monte Carlo simulations using various lattice actions for O(3)$\mathrm{O}(3)$ and O(4)$\mathrm{O}(4)$ are also presented.     

Rational r-matrices,higher rank Lie algebras and integrable proton–neutron BCS models

We study integrable cases of pairing BCS hamiltonians containing several types of fermions. We prove that there exist three classes of such integrable models associated with classical rational r  -matrices and Lie algebras gl(2m)$\mathit{gl}(2m)$, sp(2m)$\mathit{sp}(2m)$ and so(2m)$\mathit{so}(2m)$ correspondingly. We diagonalize the constructed hamiltonians by means of the algebraic Bethe ansatz. In the partial case of two types of fermions (m=2$m=2$) the obtained models may be interpreted as N=Z$N=Z$ proton–neutron integrable models. In particular, in the case of sp(4)$\mathit{sp}(4)$ we recover the famous integrable proton–neutron model of Richardson.     

Semiempirical fine-tuning for Hartree–Fock ionization potentials of atomic ions with non-integral atomic number

Amovilli and March (2006) [8] used diffusion quantum Monte Carlo techniques to calculate the non-relativistic ionization potential I(Z)$I(Z)$ in He-like atomic ions for the range of (fractional) nuclear charges Z   lying between the known critical value _Zc=0.911$Z_{\mathrm{c}}=0.911$ at which I(Z)$I(Z)$ tends to zero and Z=2$Z=2$. They showed that it is possible to fit I(Z)$I(Z)$ to a simple quadratic expression. Following that idea, we present here a semiempirical fine-tuning of Hartree–Fock ionization potentials for the isoelectronic series of He, Be, Ne, Mg and Ar-like atomic ions that leads to excellent estimations of _Zc$Z_{\mathrm{c}}$ for these series. The empirical information involved is experimental ionization and electron affinity data. It is clearly demonstrated that Hartree–Fock theory provides an excellent starting point for determining I(Z)$I(Z)$ for these series.