Formal proofs of operator identities by a single formal computation

A formal computation proving a new operator identity from known ones is, in principle, restricted by domains and codomains of linear operators involved, since not any two operators can be added or composed. Algebraically, identities can be modelled by noncommutative polynomials and such a formal computation proves that the polynomial corresponding to the new identity lies in the ideal generated by the polynomials corresponding to the known identities. In order to prove an operator identity, however, just proving membership of the polynomial in the ideal is not enough, since the ring of noncommutative polynomials ignores domains and codomains. We show that it suffices to additionally verify compatibility of this polynomial and of the generators of the ideal with the labelled quiver that encodes which polynomials can be realized as linear operators. Then, for every consistent representation of such a quiver in a linear category, there exists a computation in the category that proves the corresponding instance of the identity. Moreover, by assigning the same label to several edges of the quiver, the algebraic framework developed allows to model different versions of an operator by the same indeterminate in the noncommutative polynomials.     

Extension of Laguerre polynomials with negative arguments

We consider the irreducibility of polynomial $L_n^{\left(\alpha \right)}\left(x\right)$ where $\alpha$ is a negative integer. We observe that the constant term of $L_n^{\left(\alpha \right)}\left(x\right)$ vanishes if and only if $n\ge \left|\alpha \right|=?\alpha$. Therefore we assume that $\alpha =?n?s?1$ where $s$ is a non-negative integer. Let $g\left(x\right)={(?1)}^n{L}_n^{(?n?s?1)}\left(x\right)=\sum _{j=0}^n{a}_j\frac{x^j}{j!}$ and more general polynomial, let $G\left(x\right)=\sum _{j=0}^n{a}_j{b}_j\frac{x^j}{j!}$ where $b_j$ with $0\le j\le n$ are integers such that $\left|b_0\right|=\left|b_n\right|=1$. Schur was the first to prove the irreducibility of $g\left(x\right)$ for $s=0$. It has been proved that $g\left(x\right)$ is irreducible for $0\le s\le 60$. In this paper, by a different method, we prove: Apart from finitely many explicitly given possibilities, either $G\left(x\right)$ is irreducible or $G\left(x\right)$ is linear factor times irreducible polynomial. This is a consequence of the estimate $s>1.9k$ whenever $G\left(x\right)$ has a factor of degree $k\ge 2$ and $(n,k,s)\ne (10,5,4)$. This sharpens earlier estimates of Shorey and Tijdeman and Nair and Shorey.     

NO分子宏观气体热力学性质的理论研究

采用量子统计系综理论,研究了基态NO分子宏观气体摩尔熵、摩尔内能、摩尔热容等热力学性质.首先应用课题组前期建立的变分代数法(variational algebraic method, VAM)计算获得了基态NO分子的完全振动能级,得到的VAM振动能级作为振动部分,结合欧拉-麦克劳林渐进展开公式的转动贡献,应用于经典的热力学与统计物理公式中,从而计算得到了1000-5000 K温度范围内NO宏观气体的摩尔内能、摩尔熵和摩尔热容.将不同方法计算得到的摩尔热容结果分别与实验值进行比较,结果表明基于VAM完全振动能级获得的结果优于其他方法获得的理论结果.振动部分采用谐振子模型对无限能级求和计算热力学性质的方法有一定的局限性,应当使用有限的完全振动能级进行统计求和.     

Springer basic sets and modular Springer correspondence for classical types

We define the notion of basic set data for finite groups (building on the notion of basic set, but including an order on the irreducible characters as part of the structure), and we prove that the Springer correspondence provides basic set data for Weyl groups. Then we use this to determine explicitly the modular Springer correspondence for classical types (defined over a base field of odd characteristic $p$, and with coefficients in a field of odd characteristic $?\ne p$): the modular case is obtained as a restriction of the ordinary case to a basic set. In order to do so, we compare the order on bipartitions introduced by Dipper and James with the order induced by the Springer correspondence. We provide a quick proof, by sorting characters according to the dimension of the corresponding Springer fibre, an invariant which is directly computable from symbols.     

Identifying aspirin polymorphs from combined DFT-based crystal structure prediction and solid-state NMR

A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of ab initio random structure searching (AIRSS), a density functional theory (DFT)-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of nuclear magnetic resonance (NMR) parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation between experimental and calculated ¹H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs.     

On Potentially Abelian Geometric Representations

The finiteness is proved of the set of isomorphism classes of potentially abelian geometric Galois representations with a given set of data. This is a special case of the finiteness conjecture of Fontaine and Mazur.