An explicit derivation of the Mobius function for Bruhat order

We give an explicit nonrecursive complete matching for the Hasse diagram of the strong Bruhat order of any interval in any Coxeter group. This yields a new derivation of the Mobius function, recovering a classical result due to Verma.Comment: 9 pages; final versio

Abacus models for parabolic quotients of affine Weyl groups

We introduce abacus diagrams that describe minimal length coset representatives in affine Weyl groups of types B, C, and D. These abacus diagrams use a realization of the affine Weyl group of type C due to Eriksson to generalize a construction of James for the symmetric group. We also describe several combinatorial models for these parabolic quotients that generalize classical results in affine type A related to core partitions.Comment: 28 pages, To appear, Journal of Algebra. Version 2: Updated with referee's comment

The enumeration of fully commutative affine permutations

We give a generating function for the fully commutative affine permutations enumerated by rank and Coxeter length, extending formulas due to Stembridge and Barcucci--Del Lungo--Pergola--Pinzani. For fixed rank, the length generating functions have coefficients that are periodic with period dividing the rank. In the course of proving these formulas, we obtain results that elucidate the structure of the fully commutative affine permutations.Comment: 18 pages; final versio

Leading coefficients of Kazhdan--Lusztig polynomials for Deodhar elements

We show that the leading coefficient of the Kazhdan--Lusztig polynomial $P_{x,w}(q)$ known as $\mu(x,w)$ is always either 0 or 1 when $w$ is a Deodhar element of a finite Weyl group. The Deodhar elements have previously been characterized using pattern avoidance by Billey--Warrington (2001) and Billey--Jones (2007). In type $A$, these elements are precisely the 321-hexagon avoiding permutations. Using Deodhar's (1990) algorithm, we provide some combinatorial criteria to determine when $\mu(x,w) = 1$ for such permutations $w$.Comment: 28 page

Results and conjectures on simultaneous core partitions

An n-core partition is an integer partition whose Young diagram contains no hook lengths equal to n. We consider partitions that are simultaneously a-core and b-core for two relatively prime integers a and b. These are related to abacus diagrams and the combinatorics of the affine symmetric group (type A). We observe that self-conjugate simultaneous core partitions correspond to the combinatorics of type C, and use abacus diagrams to unite the discussion of these two sets of objects. In particular, we prove that (2n)- and (2mn+1)-core partitions correspond naturally to dominant alcoves in the m-Shi arrangement of type C_n, generalizing a result of Fishel--Vazirani for type A. We also introduce a major statistic on simultaneous n- and (n+1)-core partitions and on self-conjugate simultaneous (2n)- and (2n+1)-core partitions that yield q-analogues of the Coxeter-Catalan numbers of type A and type C. We present related conjectures and open questions on the average size of a simultaneous core partition, q-analogs of generalized Catalan numbers, and generalizations to other Coxeter groups. We also discuss connections with the cyclic sieving phenomenon and q,t-Catalan numbers.Comment: 17 pages; to appear in the European Journal of Combinatoric

An efficient basis set representation for calculating electrons in molecules

The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules. It uses a basis set of product sinc functions arrayed on a Cartesian grid, and yields 1 kcal/mol precision for valence transition energies with a grid resolution of approximately 0.1 bohr. The Coulomb matrix elements are replaced with matrix elements obtained from the kinetic energy operator. A resolution-of-the-identity approximation renders the primitive one- and two-electron matrix elements diagonal; in other words, the Coulomb operator is local with respect to the grid indices. The calculation of contracted two-electron matrix elements among orbitals requires only O(N log(N)) multiplication operations, not O(N^4), where N is the number of basis functions; N = n^3 on cubic grids. The representation not only is numerically expedient, but also produces energies and properties superior to those calculated variationally. Absolute energies, absorption cross sections, transition energies, and ionization potentials are reported for one- (He^+, H_2^+ ), two- (H_2, He), ten- (CH_4) and 56-electron (C_8H_8) systems.Comment: Submitted to JC