Analyticity of the density of electronic wavefunctions

We prove that the electronic densities of atomic and molecular eigenfunctions are real analytic in ${\mathbb R}^3$ away from the nuclei.Comment: 19 page

ANALYTIC STRUCTURE OF SOLUTIONS TO MULTICONFIGURATION EQUATIONS

Abstract. We study the regularity at the positions of the (fixed) nuclei of solutions to (non-relativistic) multiconfiguration equations (including Hartree–Fock) of Coulomb systems. We prove the following: Let {ϕ1,..., ϕM} be any solution to the rank–M multiconfiguration equations for a molecule with L fixed nuclei at R1,..., RL ∈ R 3. Then, for any j ∈ {1,..., M}, k ∈ {1,..., L}, there exists a neighbourhood Uj,k ⊆ R 3 of Rk, and functions ϕ (1) j,k, ϕ(2) j,k, real analytic in Uj,k, such that ϕj(x) = ϕ (1) (2) j,k (x) + |x − Rk|ϕ j,k (x), x ∈ Uj,k. A similar result holds for the corresponding electron density. The proof uses the Kustaanheimo–Stiefel transformation, as applied in [9] to the study of the eigenfunctions of the Schrödinger operator of atoms and molecules near two-particle coalescence points. 1. Introduction an

Localization length of a soliton from a non-magnetic impurity in a general double-spin-chain model

A localization length of a free-spin soliton from a non-magnetic impurity is deduced in a general double-spin-chain model ($J_0-J_1-J_2-J_3$ model). We have solved a variational problem which employs the nearest-neighbor singlet-dimer basis. The wave function of a soliton is expressed by the Airy function, and the localization length $(\xi)$ is found to obey a power law of the dimerization $(J_2-J_3)$ with an exponent -1/3; $\xi\sim (J_2-J_3)^{-1/3}$. This explains why NaV_2O_5 does not show the antiferromagnetic order, while CuGeO_3 does by impurity doping. When the gap exists by the bond-dimerization, a soliton is localized and no order is expected. Contrary, there is a possibility of the order when the gap is mainly due to frustration.Comment: 4 pages, REVTeX, Figures are in eps-file

Non-Destructive Identification of Cold and Extremely Localized Single Molecular Ions

A simple and non-destructive method for identification of a single molecular ion sympathetically cooled by a single laser cooled atomic ion in a linear Paul trap is demonstrated. The technique is based on a precise determination of the molecular ion mass through a measurement of the eigenfrequency of a common motional mode of the two ions. The demonstrated mass resolution is sufficiently high that a particular molecular ion species can be distinguished from other equally charged atomic or molecular ions having the same total number of nucleons

Doped coupled frustrated spin-1/2 chains with four-spin exchange

The role of various magnetic inter-chain couplings is investigated by numerical methods in doped frustrated quantum spin chains. A non-magnetic dopant introduced in a gapped spin chain releases a free spin-1/2 soliton. The formation of a local magnetic moment is analyzed in term of soliton confinement. A four-spin coupling which might originate from cyclic exchange is shown to produce such a confinement in contrast to transverse magnetic exchange. Dopants on different chains experience an effective space-extended non-frustrating pairwise spin interaction.Comment: Few modifications and references added. Submitted to PR

Thermodynamic limit of the density matrix renormalization for the spin-1 Heisenberg chain

The density matrix renormalization group (``DMRG'') discovered by White has shown to be a powerful method to understand the properties of many one dimensional quantum systems. In the case where renormalization eventually converges to a fixed point we show that quantum states in the thermodynamic limit with periodic boundary conditions can be simply represented by a special type of product ground state with a natural description of Bloch states of elementary excitations that are spin-1 solitons. We then observe that these states can be rederived through a simple variational ansatz making no reference to a renormalization construction. The method is tested on the spin-1 Heisenberg model.Comment: 13 pages uuencoded compressed postscript including figure

Exact Results for the Bipartite Entanglement Entropy of the AKLT spin-1 chain

We study the entanglement between two domains of a spin-1 AKLT chain subject to open boundary conditions. In this case the ground-state manifold is four-fold degenerate. We summarize known results and present additional exact analytical results for the von Neumann entanglement entropy, as a function of both the size of the domains and the total system size for {\it all} four degenerate ground-states. In the large $l,L$ limit the entanglement entropy approaches $\ln(2)$ and $2\ln(2)$ for the $S^z_T=\pm 1$ and $S^z_T=0$ states, respectively. In all cases, it is found that this constant is approached exponentially fast defining a length scale $\xi=1/\ln(3)$ equal to the known bulk correlation length.Comment: 11 pages, 3 figure

Impurity state in Haldane gap for S=1 Heisenberg antiferromagnetic chain with bond doping

Using a new impurity density matrix renormalization group scheme, we establish a reliable picture of how the low lying energy levels of a $S=1$ Heisenberg antiferromagnetic chain change {\it quantitatively} upon bond doping. A new impurity state gradually occurs in the Haldane gap as $J' < J$, while it appears only if $J'/J>\gamma_c$ with $1/\gamma_c=0.708$ as $J'>J$. The system is non-perturbative as $1\leq J'/J\leq\gamma_c$. This explains the appearance of a new state in the Haldane gap in a recent experiment on Y$_{2-x}$Ca$_x$BaNiO$_5$ [J.F. DiTusa, et al., Phys. Rev. Lett. 73 1857(1994)].Comment: 4 pages of uuencoded gzip'd postscrip