Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg

We report smooth relativistic Hartree-Fock pseudopotentials (also known as averaged relativistic effective potentials or AREPs) and spin-orbit operators for the atoms H to Ba and Lu to Hg. We remove the unphysical extremely non-local behaviour resulting from the exchange interaction in a controlled manner, and represent the resulting pseudopotentials in an analytic form suitable for use within standard quantum chemistry codes. These pseudopotentials are suitable for use within Hartree-Fock and correlated wave function methods, including diffusion quantum Monte Carlo calculations.Comment: 13 pages, 3 figure

The nonrelativistic limit of Dirac-Fock codes: the role of Brillouin configurations

We solve a long standing problem with relativistic calculations done with the widely used Multi-Configuration Dirac-Fock Method (MCDF). We show, using Relativistic Many-Body Perturbation Theory (RMBPT), how even for relatively high-$Z$, relaxation or correlation causes the non-relativistic limit of states of different total angular momentum but identical orbital angular momentum to have different energies. We show that only large scale calculations that include all single excitations, even those obeying the Brillouin's theorem have the correct limit. We reproduce very accurately recent high-precision measurements in F-like Ar, and turn then into precise test of QED. We obtain the correct non-relativistic limit not only for fine structure but also for level energies and show that RMBPT calculations are not immune to this problem.Comment: AUgust 9th, 2004 Second version Nov. 18th, 200

Exploring Biorthonormal Transformations of Pair-Correlation Functions in Atomic Structure Variational Calculations

Multiconfiguration expansions frequently target valence correlation and correlation between valence electrons and the outermost core electrons. Correlation within the core is often neglected. A large orbital basis is needed to saturate both the valence and core-valence correlation effects. This in turn leads to huge numbers of CSFs, many of which are unimportant. To avoid the problems inherent to the use of a single common orthonormal orbital basis for all correlation effects in the MCHF method, we propose to optimize independent MCHF pair-correlation functions (PCFs), bringing their own orthonormal one-electron basis. Each PCF is generated by allowing single- and double- excitations from a multireference (MR) function. This computational scheme has the advantage of using targeted and optimally localized orbital sets for each PCF. These pair-correlation functions are coupled together and with each component of the MR space through a low dimension generalized eigenvalue problem. Nonorthogonal orbital sets being involved, the interaction and overlap matrices are built using biorthonormal transformation of the coupled basis sets followed by a counter-transformation of the PCF expansions. Applied to the ground state of beryllium, the new method gives total energies that are lower than the ones from traditional CAS-MCHF calculations using large orbital active sets. It is fair to say that we now have the possibility to account for, in a balanced way, correlation deep down in the atomic core in variational calculations

Carleman estimates and absence of embedded eigenvalues

Let L be a Schroedinger operator with potential W in L^{(n+1)/2}. We prove that there is no embedded eigenvalue. The main tool is an Lp Carleman type estimate, which builds on delicate dispersive estimates established in a previous paper. The arguments extend to variable coefficient operators with long range potentials and with gradient potentials.Comment: 26 page

Symmetry Breaking of Relativistic Multiconfiguration Methods in the Nonrelativistic Limit

The multiconfiguration Dirac-Fock method allows to calculate the state of relativistic electrons in atoms or molecules. This method has been known for a long time to provide certain wrong predictions in the nonrelativistic limit. We study in full mathematical details the nonlinear model obtained in the nonrelativistic limit for Be-like atoms. We show that the method with sp+pd configurations in the J=1 sector leads to a symmetry breaking phenomenon in the sense that the ground state is never an eigenvector of L^2 or S^2. We thereby complement and clarify some previous studies.Comment: Final version, to appear in Nonlinearity. Nonlinearity (2010) in pres

Network-Based Vertex Dissolution

We introduce a graph-theoretic vertex dissolution model that applies to a number of redistribution scenarios such as gerrymandering in political districting or work balancing in an online situation. The central aspect of our model is the deletion of certain vertices and the redistribution of their load to neighboring vertices in a completely balanced way. We investigate how the underlying graph structure, the knowledge of which vertices should be deleted, and the relation between old and new vertex loads influence the computational complexity of the underlying graph problems. Our results establish a clear borderline between tractable and intractable cases.Comment: Version accepted at SIAM Journal on Discrete Mathematic

Magnetism in purple bronze Li0.9_{0.9}Mo6_6O17_{17}

Muon spin relaxation measurements around the 25 K metal-insulator transition in Li$_{0.9}$Mo$_6$O$_{17}$ elucidate a profound role of disorder as a possible mechanism for this transition. The relaxation rate $1/T_1$ and the muon Knight shift are incompatible with the transition to a SDW state and thus exclude it.Comment: pages 2, fig 2, The conf. on strongly correlated electron systems, SCES 2004, German

Partitioning Perfect Graphs into Stars

The partition of graphs into "nice" subgraphs is a central algorithmic problem with strong ties to matching theory. We study the partitioning of undirected graphs into same-size stars, a problem known to be NP-complete even for the case of stars on three vertices. We perform a thorough computational complexity study of the problem on subclasses of perfect graphs and identify several polynomial-time solvable cases, for example, on interval graphs and bipartite permutation graphs, and also NP-complete cases, for example, on grid graphs and chordal graphs.Comment: Manuscript accepted to Journal of Graph Theor

On the AC spectrum of one-dimensional random Schroedinger operators with matrix-valued potentials

We consider discrete one-dimensional random Schroedinger operators with decaying matrix-valued, independent potentials. We show that if the l^2-norm of this potential has finite expectation value with respect to the product measure then almost surely the Schroedinger operator has an interval of purely absolutely continuous (ac) spectrum. We apply this result to Schroedinger operators on a strip. This work provides a new proof and generalizes a result obtained by Delyon, Simon, and Souillard.Comment: (1 figure