Prediction of Stable Ground-State Lithium Polyhydrides under High Pressures

Hydrogen-rich compounds are important for understanding the dissociation of dense molecular hydrogen, as well as searching for room temperature Bardeen-Cooper-Schrieffer (BCS) superconductors. A recent high pressure experiment reported the successful synthesis of novel insulating lithium polyhydrides when above 130 GPa. However, the results are in sharp contrast to previous theoretical prediction by PBE functional that around this pressure range all lithium polyhydrides (LiHn (n = 2-8)) should be metallic. In order to address this discrepancy, we perform unbiased structure search with first principles calculation by including the van der Waals interaction that was ignored in previous prediction to predict the high pressure stable structures of LiHn (n = 2-11, 13) up to 200 GPa. We reproduce the previously predicted structures, and further find novel compositions that adopt more stable structures. The van der Waals functional (vdW-DF) significantly alters the relative stability of lithium polyhydrides, and predicts that the stable stoichiometries for the ground-state should be LiH2 and LiH9 at 130-170 GPa, and LiH2, LiH8 and LiH10 at 180-200 GPa. Accurate electronic structure calculation with GW approximation indicates that LiH, LiH2, LiH7, and LiH9 are insulative up to at least 208 GPa, and all other lithium polyhydrides are metallic. The calculated vibron frequencies of these insulating phases are also in accordance with the experimental infrared (IR) data. This reconciliation with the experimental observation suggests that LiH2, LiH7, and LiH9 are the possible candidates for lithium polyhydrides synthesized in that experiment. Our results reinstate the credibility of density functional theory in description H-rich compounds, and demonstrate the importance of considering van der Waals interaction in this class of materials.Comment: 34 pages, 15 figure

Mixed Statistics on 01-Fillings of Moon Polyominoes

We establish a stronger symmetry between the numbers of northeast and southeast chains in the context of 01-fillings of moon polyominoes. Let \M be a moon polyomino with $n$ rows and $m$ columns. Consider all the 01-fillings of \M in which every row has at most one 1. We introduce four mixed statistics with respect to a bipartition of rows or columns of \M. More precisely, let $S \subseteq \{1,2,..., n\}$ and $\mathcal{R}(S)$ be the union of rows whose indices are in $S$. For any filling $M$, the top-mixed (resp. bottom-mixed) statistic $\alpha(S; M)$ (resp. $\beta(S; M)$) is the sum of the number of northeast chains whose top (resp. bottom) cell is in $\mathcal{R}(S)$, together with the number of southeast chains whose top (resp. bottom) cell is in the complement of $\mathcal{R}(S)$. Similarly, we define the left-mixed and right-mixed statistics $\gamma(T; M)$ and $\delta(T; M)$, where $T$ is a subset of the column index set $\{1,2,..., m\}$. Let $\lambda(A; M)$ be any of these four statistics $\alpha(S; M)$, $\beta(S; M)$, $\gamma(T; M)$ and $\delta(T; M)$, we show that the joint distribution of the pair $(\lambda(A; M), \lambda(\bar A; M))$ is symmetric and independent of the subsets $S, T$. In particular, the pair of statistics $(\lambda(A;M), \lambda(\bar A; M))$ is equidistributed with (\se(M),\ne(M)), where \se(M) and $\ne(M)$ are the numbers of southeast chains and northeast chains of $M$, respectively.Comment: 20 pages, 6 figure

A Telescoping method for Double Summations

We present a method to prove hypergeometric double summation identities. Given a hypergeometric term $F(n,i,j)$, we aim to find a difference operator $L=a_0(n) N^0 + a_1(n) N^1 +...+a_r(n) N^r$ and rational functions $R_1(n,i,j),R_2(n,i,j)$ such that $L F = \Delta_i (R_1 F) + \Delta_j (R_2 F)$. Based on simple divisibility considerations, we show that the denominators of $R_1$ and $R_2$ must possess certain factors which can be computed from $F(n, i,j)$. Using these factors as estimates, we may find the numerators of $R_1$ and $R_2$ by guessing the upper bounds of the degrees and solving systems of linear equations. Our method is valid for the Andrews-Paule identity, Carlitz's identities, the Ap\'ery-Schmidt-Strehl identity, the Graham-Knuth-Patashnik identity, and the Petkov\v{s}ek-Wilf-Zeilberger identity.Comment: 22 pages. to appear in J. Computational and Applied Mathematic

Applicability of the qq-Analogue of Zeilberger's Algorithm

The applicability or terminating condition for the ordinary case of Zeilberger's algorithm was recently obtained by Abramov. For the $q$-analogue, the question of whether a bivariate $q$-hypergeometric term has a $qZ$-pair remains open. Le has found a solution to this problem when the given bivariate $q$-hypergeometric term is a rational function in certain powers of $q$. We solve the problem for the general case by giving a characterization of bivariate $q$-hypergeometric terms for which the $q$-analogue of Zeilberger's algorithm terminates. Moreover, we give an algorithm to determine whether a bivariate $q$-hypergeometric term has a $qZ$-pair.Comment: 15 page