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A full-dimensional, permutationally invariant polynomial potential energy surface for glycine recently reported (R. Conte et al., J. Chem. Phys.2020, 153, 244301) is used with the code MULTIMODE to determine the IR absorption spectra for Conformers I and II using a new separable dipole moment function. The calculated spectra agree well with the experimental ones. The full-dimensional nature of the potential allows us also to examine dynamical results, such as tunneling rates. Remarkably, using a one-dimensional path based on the potential energy surface to estimate the tunneling rate from Conformer VI to Conformer I, good agreement is found with the recent experimental measurement. Finally a brief comparison of our potential energy surface with a recently reported sGDML one is made.

For every simple finite-dimensional complex Lie algebra, I give a simple construction of all (except for the Pfaffian) basic polynomials invariant under the Weyl group. The answer is given in terms of the two basic polynomials of smallest degree.

An efficient method is described for generating a fragmented, permutationally invariant polynomial basis to fit electronic energies and, if available, gradients for large molecules. The method presented rests on the fragmentation of a large molecule into any number of fragments while maintaining the permutational invariance and uniqueness of the polynomials. The new approach improves on a previous one reported by Qu and Bowman by avoiding repetition of polynomials in the fitting basis set and speeding up gradient evaluations while keeping the accuracy of the PES. The method is demonstrated for CH3–NH–CO–CH3 (N-methylacetamide) and NH2–CH2–COOH (glycine).

International audience; Assuming the variety of a polynomial set is invariant under a group action, we construct a set of invariants that define the same variety. Our construction can be seen as a generalization of the previously known construction for finite groups. The result though has to be understood outside an invariant variety which is independent of the polynomial set considered. We introduce the symmetrizations of a polynomial that are polynomials in a generating set of rational invariants. The generating set of rational invariants and the symmetrizations are constructed w.r.t. a section to the orbits of the group action.

The study of quadratic polynomial differential systems on the plane have been shown a tough challenge, there exist hundreds of papers about them which are dated for over a century and until now there exist several topics to be studied and concluded. For instance, the complete characterization of phase portraits of quadratic systems remains unknown and the complete topological classification of such systems has been a complex work. It is well known that the greatest difficult of working with quadratic systems is the quantity of parameters. A (generic) quadratic system is defined by 12 parameters, however by using affine transformations and time rescaling one can reduce this number by five, but yet this is a very large number, once the corresponding bifurcation diagram is a fivedimensional euclidean space. So, it is convenient to use some tools (as the Invariant Theory) in order to study families of quadratic systems with specific properties (for instance, according to the structural stability or possessing classes of invariant algebraic curves) with the purpose of reducing even more (when it is possible) this quantity of parameters. The main goal of this thesis is to contribute to the classification of the quadratic systems on the plane. More precisely, we present the complete study (modulo islands) of the bifurcation diagram of two families of quadratic systems possessing specific properties on their singularities, we do the complete topological classification (modulo limit cycles) of all the phase portraits of two sets of quadratic systems of codimension two and we perform the classification of quadratic differential systems with invariant ellipses according to their configurations of invariant ellipses and invariant lines. It is worth mentioning that these three works represent three different approaches to the study of quadratic systems and each one of them uses different techniques, which all together are useful towards the final goal of classifying phase portraits. O estudo dos sistemas diferenciais polinomiais quadráticos no plano tem se demonstrado desafiador, existem centenas de artigos datados de mais de um século sobre esse tema e ainda existem muitos tópicos para serem estudados e concluídos. Por exemplo, a caracterização completa dos retratos de fase de sistemas quadráticos permanece desconhecida e a classificação topológica completa de tais sistemas tem sido um trabalho complexo. É bem sabido que a principal dificuldade de se trabalhar com os sistemas quadráticos é a quantidade de parâmetros. Um sistema quadrático (genérico) é definido por 12 parâmetros, entretanto, usando transformações afins e reescala temporal podese reduzir este número para cinco, mas ainda são muitos parâmetros, uma vez que o correspondente diagrama de bifurcação é um espaço euclideano de dimensão cinco. Desta forma, fazse conveniente utilizar algumas ferramentas (a Teoria dos Invariantes, por exemplo) de modo a estudar famílias de sistemas quadráticos com propriedades específicas (por exemplo, de acordo com a estabilidade estrutural ou possuindo classes de curvas algébricas invariantes) para reduzir ainda mais (quando possível) essa quantidade de parâmetros. Nesta tese objetivamos contribuir com a classificação dos sistemas quadráticos no plano. Mais precisamente, apresentamos o estudo completo (módulo ilhas) do diagrama de bifurcação de duas famílias de sistemas quadráticos com propriedades específicas em suas singularidades. Fazemos a classificação topológica completa de todos os retratos de fases (módulo ciclos limites) de dois conjuntos de sistemas quadráticos de codimensão dois e fazemos a classificação de todos os sistemas quadráticos que possuem elipses invariantes de acordo com a chamada configuração de elipses invariantes e retas invariantes. Vale a pena ressaltar que esses trabalhos representam três abordagens distintas para o estudo dos sistemas quadráticos, e cada um deles utiliza técnicas diferentes, que em conjunto são úteis para o objetivo final de classificar retratos de fases.

There has been significant progress in recent years in the use of machine learning techniques to model high-dimensional reactive potential energy surfaces using large-scale data obtained from ab initio electronic structure calculations. In these methods, the strategy used to gather data becomes a key issue as the molecular size increases. In this work, we examine the applicability of the reaction path search algorithm implemented in the Global Reaction Route Mapping (GRRM) code as a data-gathering approach. The electronic energies and gradients sampled by using the GRRM calculation are directly used in potential energy surface fitting to a permutationally invariant polynomial function. This simple approach was applied to the HNS and HCNO reaction systems, and we found that the fitted potential energy surfaces reasonably reproduce the features of the electronic structure calculations used in the GRRM calculations. This suggests that the GRRM sampling scheme can be used to construct an initial potential energy surface.

Zeta functions for linear codes were defined by Iwan Duursma in 1999. They were generalized to the case of some invariant polynomials by the preset author. One of the most important problems is whether extremal weight enumerators satisfy the Riemann hypothesis. In this article, we show there exist extremal polynomials of the weight enumerator type which are invariant under the MacWilliams transform and do not satisfy the Riemann hypothesis., Comment: 9 pages

In the article Llibre and Vulpe (Rocky Mt J Math 38:1301–1373, 2006) the family of cubic polynomial differential systems possessing invariant straight lines of total multiplicity 9 was considered and 23 such classes of systems were detected. We recall that 9 invariant straight lines taking into account their multiplicities is the maximum number of straight lines that a cubic polynomial differential systems can have if this number is finite. Here we complete the classification given in Llibre and Vulpe (Rocky Mt J Math 38:1301–1373, 2006) by adding a new class of such cubic systems and for each one of these 24 such classes we perform the corresponding first integral as well as its phase portrait. Moreover we present necessary and sufficient affine invariant conditions for the realization of each one of the detected classes of cubic systems with maximum number of invariant straight lines when this number is finite.

Agraïments: The first author has been supported by AGAUR FI-DGR 2010. The third author has been supported by AGAUR PIV-DGR-2010, FCT grant PTDC/MAT/117106/2010 and through CAMG SD. We provide normal forms and the global phase portraits in the Poincaré disk for all the Hamiltonian non-degenerate centers of linear plus cubic homogeneous planar polynomial vector fields.

We provide a constructive method to obtain polynomial vector fields in ℝ3 having infinitely many limit cycles starting from polynomial vector fields in ℝ2 with a period annulus. We present two examples of polynomial vector fields in ℝ3 having infinitely many limit cycles, one of them of degree 2 and the other one of degree 12. The main tools of our method are the Melnikov integral and the Hamiltonian structure.

``$\Delta$-machine learning" refers to a machine learning approach to bring a property such as a potential energy surface (PES) based on low-level (LL) density functional theory (DFT) energies and gradients to close to a coupled cluster (CC) level of accuracy. Here we present such an approach that uses the permutationally invariant polynomial (PIP) method to fit high-dimensional PESs. The approach is represented by a simple equation, in obvious notation $V_{LL{\rightarrow}CC}=V_{LL}+\Delta{V_{CC-LL}}$, and demonstrated for \ce{CH4}, \ce{H3O+}, and $trans$ and $cis$-$N$-methyl acetamide (NMA), \ce{CH3CONHCH3}. For these molecules, the LL PES, $V_{LL}$, is a PIP fit to DFT/B3LYP/6-31+G(d) energies and gradients, and $\Delta{V_{CC-LL}}$ is a precise PIP fit obtained using a low-order PIP basis set and based on a relatively small number of CCSD(T) energies. For \ce{CH4} these are new calculations adopting an aug-cc-pVDZ basis, for \ce{H3O+} previous CCSD(T)-F12/aug-cc-pVQZ energies are used, while for NMA new CCSD(T)-F12/aug-cc-pVDZ calculations are performed. With as few as 200 CCSD(T) energies, the new PESs are in excellent agreement with benchmark CCSD(T) results for the small molecules, and for 12-atom NMA training is done with 4696 CCSD(T) energies.

Let $R$ be an invariant polynomial ring of a reductive group acting on a vector space, and let $d$ be the minimum integer such that $R$ is generated by those polynomials in $R$ of degree no more than $d$ . To upper bound such $d$ is a long standing open problem since the very initial study of the invariant theory in the 19th century. Motivated by its significant role in characterizing multipartite entanglement, we study the invariant polynomial rings of local unitary groups — the direct product of unitary groups acting on the tensor product of Hilbert spaces, and local general linear groups — the direct product of general linear groups acting on the tensor product of Hilbert spaces. For these two group actions, we prove explicit upper bounds on the degrees needed to generate the corresponding invariant polynomial rings. On the other hand, systematic methods are provided to construct all homogeneous polynomials that are invariant under these two groups for any fixed degree. Thus, our results can be regarded as a complete characterization of the invariant polynomial rings. As an interesting application, we show that multipartite entanglement is additive in the sense that two multipartite states are local unitary equivalent if and only if $r$ -copies of them are local unitary equivalent for some $r$ .

We introduce and study a cyclically invariant polynomial which is an analog of the classical tridiagonal determinant usually called the continuant. We prove that this polynomial can be calculated as the Pfaffian of a skew-symmetric matrix. We consider the corresponding Diophantine equation and prove an analog of a famous result due to Conway and Coxeter. We also observe that Chebyshev polynomials of the first kind arise as Pfaffians., Comment: 8 pages

We consider harmonic polynomials of real variables $x,y,z$ that are eigenfunctions of the rotations about the axis $z$. They have the form $(x\pm yi)^{n}p(x,y,z)$, where $p$ is a rotation invariant polynomial. Let ${\mathfrak R}_{m}$ be the family of the polynomials $p$ of degree $m$ which are reducible over the rationals. We describe ${\mathfrak R}_{m}$ for $m\leq5$ and prove that ${\mathfrak R}_{6}$ and ${\mathfrak R}_{7}$ are finite.

Over the past decade, about 50 potential energy surfaces (PESs) for polyatomics with 4–11 atoms and for clusters have been calculated using the permutationally invariant polynomial method. This is a general, mainly linear least-squares method for precise mathematical fitting of tens of thousands of electronic energies for reactive and nonreactive systems. A brief tutorial of the methodology is given, including several recent improvements. Recent applications to the formic acid dimer (the current record holder in size for a reactive system), the H2—H2O complex, and four protonated water clusters [H+(H2O)n=2,3,4,6] are given. The last application also illustrates extension to large clusters using the many-body representation. Expected final online publication date for the Annual Review of Physical Chemistry Volume 69 is April 20, 2018. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.

In the present paper an approach to some questions in the theory of invariant (quasi-invariant) measures is discussed. It is useful in certain situations, where given topological groups or topological vector spaces are equipped with various nonzero σ -finite left invariant (left quasi-invariant) measures. Keywords: Invariant measure, Quasi-invariant measure, Extensions of measures, Surjective homomorphism

In this paper we consider the question of under which conditions multi-valued dynamical systems admit invariant measures. We give results on the existence of invariant measures with full support on orbit spaces of multi-valued dynamical systems. We use these measures on the orbit space to induce measures on the original dynamical system. We focus on the question of when a non-atomic invariant measure on the orbit space induces an atomic invariant measure on the multi-valued dynamical system. This phenomenon is an indicator of complicated multi-periodic behaviour.

A complete invariant defined for (closed, connected, orientable) 3-manifolds is an invariant defined for the 3-manifolds such that any two 3-manifolds with the same invariant are homeomorphic. Further, if the 3-manifold itself is reconstructed from the data of the complete invariant, then it is called a characteristic invariant defined for the 3-manifolds. In previous papers by the first author, a characteristic lattice point invariant and a characteristic rational invariant defined for the 3-manifolds were constructed which also produced a smooth real function with the definition interval ( − 1 , 1 ) as a characteristic invariant defined for the 3-manifolds. In this paper, a complex number-valued characteristic invariant for the 3-manifolds whose norm is smaller than or equal to one half is introduced by using an embedding of a set of lattice points called the ADelta set, distinct from the PDelta set, into the set of complex numbers. The distributive situation for the invariants of the 3-manifolds of lengths up to 10 is plotted in the complex number plane with radius smaller than or equal to one half. By using this complex number-valued characteristic invariant, a holomorphic function with the unit open disk as the definition domain which is called the characteristic quantity function is constructed as a characteristic invariant defined for the 3-manifolds.

Multivariate polynomial interpolation plays a crucial role both in scientific computation and engineering application. Exploring the structure of the D-invariant (closed under differentiation) polynomial subspaces has significant meaning for multivariate Hermite-type interpolation (especially ideal interpolation). We analyze the structure of a D-invariant polynomial subspace Pn in terms of Cartesian tensors, where Pn is a subspace with a maximal total degree equal to n,n≥1. For an arbitrary homogeneous polynomial p(k) of total degree k in Pn, p(k) can be rewritten as the inner products of a kth order symmetric Cartesian tensor and k column vectors of indeterminates. We show that p(k) can be determined by all polynomials of a total degree one in Pn. Namely, if we treat all linear polynomials on the basis of Pn as a column vector, then this vector can be written as a product of a coefficient matrix A(1) and a column vector of indeterminates; our main result shows that the kth order symmetric Cartesian tensor corresponds to p(k) is a product of some so-called relational matrices and A(1).

We introduce and study equivariant Hilbert series of ideals in polynomial rings in countably many variables that are invariant under a suitable action of a symmetric group or the monoid $Inc(\mathbb{N})$ of strictly increasing functions. Our first main result states that these series are rational functions in two variables. A key is to introduce also suitable submonoids of $Inc(\mathbb{N})$ and to compare invariant filtrations induced by their actions. Extending a result by Hillar and Sullivant, we show that any ideal that is invariant under these submonoids admits a Gr\"obner basis consisting of finitely many orbits. As our second main result we prove that the Krull dimension and multiplicity of ideals in an invariant filtration grow eventually linearly and exponentially, respectively, and we determine the terms that dominate this growth., Comment: 30 pages; the title has been modified

In this paper, we find a lower bound for the order of the group 〈 θ + α 〉 ⊂ F ‾ q ⁎ , where α ∈ F q , θ is a generic root of the polynomial F A , r ( X ) = b X q r + 1 − a X q r + d X − c ∈ F q [ X ] and a d − b c ≠ 0 .

We investigate the invariant rings of two classes of finite groups G ≤ GL(n, F q) which are generated by a number of generalized transvections with an invariant subspace H over a finite field F q in the modular case. We name these groups generalized transvection groups. One class is concerned with a given invariant subspace which involves roots of unity. Constructing quotient groups and tensors, we deduce the invariant rings and study their Cohen-Macaulay and Gorenstein properties. The other is concerned with different invariant subspaces which have the same dimension. We provide a explicit classification of these groups and calculate their invariant rings.

Consider a nonlinear input-affine control system x(t) = f(x(t)) + g(x(t))u(t), y(t) = h(x(t)), where f, g, h are polynomial functions. Let S be a set given by algebraic equations and inequations (in the sense of =). Such sets appear, for instance, in the theory of the Thomas decomposition, which is used to write a variety as a disjoint union of simpler subsets. The set S is called controlled invariant if there exists a polynomial state feedback law u(t) = α(x(t)) such that S is an invariant set of the closed loop system x = (f + gα)(x). If it is possible to achieve this goal with a polynomial output feedback law u(t) = β(y(t)), then S is called controlled and conditioned invariant. These properties are discussed and algebraically characterized, and algorithms are provided for checking them with symbolic computation methods.

We study invariant sets for switched systems. We focus on a class of third-order switched systems. In this class of switched systems we solve the problem of finding an invariant set for a switching law. For each switched system we provide the invariant set and the switching law, in addition, the invariant set is a polyhedral cone and the switching law is switching on the boundary. To accomplish this we reduce the problem to a simplified system. We provide a procedure calculating the invariant set. The method is based on calculating an invariant set for a simplified system and then transformating the invariant set to the original system. We illustrate this method with an example.

In this paper we give the normal form of all polynomial differential systems in $$\mathbb {R}^3$$ having a weighted homogeneous surface $$f=0$$ as an invariant algebraic surface and characterize among these systems those having a Darboux invariant constructed uniquely using this invariant surface. Using the obtained results we give some examples of stratified vector fields, when $$f=0$$ is a singular surface. We also apply the obtained results to study the Vallis system, which is related to the so-called El Nino atmospheric phenomenon, when it has a cone as an invariant algebraic surface, performing a dynamical analysis of the flow of this system restricted to the invariant cone and providing a stratification for this singular surface.

The method of localization of invariant compact sets was proposed to study for asymptotic stability the equilibrium points of an autonomous system of differential equations. This approach relies on the necessary and sufficient conditions for asymptotic stability formulated in terms of positive invariant sets and invariant compact sets, and enables one to study the equilibrium points for asymptotic stability in the cases where it is impossible to use the first approximation or the method of Lyapunov functions. The possibilities of the method were illustrated by examples.

Here we give abstract formulations of some generalized versions of the classical Vitali theorem on Lebesgue nonmeasurable sets which are due to Kharazishvili and Solecki. Keywords: Transformation group, Invariant (quasi-invariant) measure, Invariant set, k-additive measurable structure, k+-saturation, Ulam (k,k+)-matrix, k-independent (strictly k-independent) class, Almost invariant set, Small system

Let G be a Sylow p -subgroup of the unitary groups GU(3,q2)GU(3,q2), GU(4,q2)GU(4,q2), the symplectic group Sp(4,q)Sp(4,q) and, for q odd, the orthogonal group O+(4,q)O+(4,q). In this paper we construct a presentation for the invariant ring of G acting on the natural module. In particular we prove that these rings are generated by orbit products of variables and certain invariant polynomials which are images under Steenrod operations, applied to the respective invariant form defining the corresponding classical group. We also show that these generators form a SAGBI basis and the invariant ring for G is a complete intersection.

For an ideal I on ω, we introduce the notions of I -invariant and bi- I -invariant injections from ω to ω. We study injections that are invariant with respect to selected classes of ideals. We show some applications to ideal convergence.

Let $G$ be a finite cover of a closed connected transpose-stable subgroup of $GL(n,\bR)$ with complexified Lie algebra $\frg$. Let $K$ be a maximal compact subgroup of $G$, and assume that $G$ and $K$ have equal rank. We prove a translation principle for the Dirac index of virtual $(\frg,K)$-modules. As a byproduct, to each coherent family of such modules, we attach a polynomial on the dual of the compact Cartan subalgebra of $\frg$. This ``index polynomial'' generates an irreducible representation of the Weyl group contained in the coherent continuation representation. We show that the index polynomial is the exact analogue on the compact Cartan subgroup of King's character polynomial. The character polynomial was defined in \cite{K1} on the maximally split Cartan subgroup, and it was shown to be equal to the Goldie rank polynomial up to a scalar multiple. In the case of representations of Gelfand-Kirillov dimension at most half the dimension of $G/K$, we also conjecture an explicit relationship between our index polynomial and the multiplicities of the irreducible components occuring in the associated cycle of the corresponding coherent family., 28 pages

International audience; In this article, we conjecture that the Links–Gould invariant of links, which we know is a generalization of the Alexander–Conway polynomial, shares some of its classical features. In particular, it seems to give a lower bound for the genus of links and to provide a criterion for fibredness of knots. We give some evidence for these two assumptions.

We review the familiar method of reducing a symmetric ordinary differential equation via invariants of the symmetry group. Working exclusively with polynomial invariants is problematic: Generator systems of the polynomial invariant algebra, as well as generator systems for the ideal of their relations, may be prohibitively large, which makes reduction unfeasible. In the present paper we propose an alternative approach which starts from a characterization of common invariant sets of all vector fields with a given symmetry group, and uses suitably chosen localizations. We prove that there exists a reduction to an algebraic variety of codimension at most two in its ambient space. Some examples illustrate the approach.

Let F be a finite field of characteristic p and K a field which contains a primitive pth root of unity and char K ≠ p. Suppose that a classical group G acts on the F-vector space V. Then it can induce the actions on the vector space V V and on the group algebra K[V V], respectively. In this paper we determine the structure of G-invariant ideals of the group algebra K[V V], and establish the relationship between the invariant ideals of K[V] and the vector invariant ideals of K[V V], if G is a unitary group or orthogonal group. Combining the results obtained by Nan and Zeng (2013), we solve the problem of vector invariant ideals for all classical groups over finite fields.

Plateaued functions have been introduced by Zheng and Zhang in 1999 as good candidates for designing cryptographic functions since they possess many desirable cryptographic characteristics. Plateaued functions bring together various nonlinear characteristics and include two important classes of Boolean functions defined in even dimension: the well-known bent functions ($0$-plateaued functions) and the semi-bent functions ($2$-plateaued functions). Bent functions have been extensively investigated since 1976. Very recently, the study of semi-bent functions has attracted a lot of attention in symmetric cryptography. Many intensive progresses in the design of such functions have been made especially in recent years. The paper is devoted to the construction of semi-bent functions on the finite field $\mathbb{F}_{2^n}$ ($n=2m$) in the line of a recent work of S. Mesnager [IEEE Transactions on Information Theory, Vol 57, No 11, 2011]. We extend Mesnager's results and present a new construction of infinite classes of binary semi-bent functions in polynomial trace. The extension is achieved by inserting mappings $h$ on $\mathbb{F}_{2^n}$ which can be expressed as $h(0) = 0$ and $h(uy) = h_1(u)h_2(y)$ with $u$ ranging over the circle $U$ of unity of $\mathbb{F}_{2^n}$, $y \in \mathbb{F}_{2^m}^{*}$ and $uy \in \mathbb{F}_{2^n}^{*}$, where $h_1$ is a isomorphism on $U$ and $h_2$ is an arbitrary mapping on $\mathbb{F}_{2^m}^{*}$. We then characterize the semi-bentness property of the extended family in terms of classical binary exponential sums and binary polynomials.

It is known that a spectral gap condition is required for the existence and smoothness of invariant manifolds and invariant foliations near a fixed point. However, any planar mapping with a unipotent linear part, having a center manifold on the whole phase plane, does not have such a gap. In this paper, we give the existence and smoothness of invariant manifolds, which are invariant submanifolds of the center manifold, for the aforementioned planar mapping. Corresponding to the invariant submanifolds, we further prove the existence and smoothness of invariant foliations on the center manifold.