Combinatorial functional and differential equations applied to differential posets

We give combinatorial proofs of the primary results developed by Stanley for deriving enumerative properties of differential posets. In order to do this we extend the theory of combinatorial differential equations developed by Leroux and Viennot.Facultad de Ciencias ExactasLaboratorio de Investigación y Formación en Informática Avanzad

Combinatorial functional and differential equations applied to differential posets

We give combinatorial proofs of the primary results developed by Stanley for deriving enumerative properties of differential posets. In order to do this we extend the theory of combinatorial differential equations developed by Leroux and Viennot.Facultad de Ciencias ExactasLaboratorio de Investigación y Formación en Informática Avanzad

Fractional calculus: numerical methods and SIR models

Fractional calculus is ”the theory of integrals and derivatives of arbitrary order, which unify and generalize the notions of integer-order differentiation and n-fold integration”. The idea of generalizing differential operators to a non-integer order, in particular to the order 1/2, first appears in the correspondence of Leibniz with L’Hopital (1695), Johann Bernoulli (1695), and John Wallis (1697) as a mere question or maybe even play of thoughts. In the following three hundred years a lot of mathematicians contributed to the fractional calculus: Laplace (1812), Lacroix (1812), Fourier (1822), Abel (1823-1826), Liouville (1832-1837), Riemann (1847), Grunwald (1867-1872), Letnikov (1868-1872), Sonin (1869), Laurent (1884), Heaviside (1892-1912), Weyl (1917), Davis (1936), Erde`lyi (1939-1965), Gelfand and Shilov (1959-1964), Dzherbashian (1966), Caputo (1969), and many others. Yet, it is only after the First Conference on Fractional Calculus and its applications that the fractional calculus becomes one of the most intensively developing areas of mathematical analysis. Recently, many mathematicians and applied researchers have tried to model real processes using the fractional calculus. This is because of the fact that the realistic modeling of a physical phenomenon does not depend only on the instant time, but also on the history of the previous time which can be successfully achieved by using fractional calculus. In other words, the nature of the definition of the fractional derivatives have provided an excellent instrument for the modeling of memory and hereditary properties of various materials and processes

Disentangling the marginal problem in quantum chemistry

It is well known that determining the energy of molecules and other quantum many-body systems reduces in the standard approximation to optimizing a simple linear functional of a 12-variable object, the two-electron reduced density matrix (2-RDM). The difficulty is that the variation ensemble for that functional has never been satisfactorily determined. This is known as the N-representability problem of quantum chemistry (which to a large extent is a problem of quantum information theory). The situation has given rise to competing research programs, typically trading more complicated functionals for simpler representability conditions. Chief among them is density functional theory, based on a three-variable object for which the N-representability is trivial, whereas the exact functional is very strange indeed, and probably forever unknowable. An intermediate position is occupied by 1-RDM functional theory. Postulated by Pauli to explain the electronic structure of atoms and molecules, the exclusion principle establishes an upper bound of 1 for the fermionic natural occupation numbers, accordingly allowing no more than one electron in each quantum state. This is a necessary and sufficient condition for a 1-RDM to be the contraction of an ensemble N-body density matrix. The fermionic one-body quantum marginal problem asks whether given natural occupation numbers can arise from an antisymmetric (ensemble or pure) N-particle state. The configuration interaction method affords optimal descriptions of quantum states of atoms and molecules by expanding the wave function in terms of orbital-based configurations of Slater determinants. For these systems, the dimension of the Hilbert space grows binomially with m, the number of spin-orbitals in the basis of the one-particle Hilbert space, and N, the number of electrons of the system. It has been observed that for the rank-six approximation of a pure-state N=3 system, the occupation numbers satisfy some additional constraints, stronger than the Pauli exclusion principle. The recent analysis by Alexander Klyachko and coworkers of the one-body marginal problem of the pure N-fermion state establishes a systematic approach to this type of constraints. In fact, for a pure quantum system of N electrons arranged in m spin-orbitals the occupation numbers satisfy a set of linear inequalities, known as generalized Pauli constraints (GPC). These inequalities define a convex polytope of allowed states in R^m. They are conditions for a 1-RDM to be the contraction of a N-body state. When one of the GPC is completely saturated, the system is said to be pinned, and it lies on one of the facets of the polytope. The nature of those conditions has been explored till now only in a few systems: a model of three spinless fermions confined to a one-dimensional harmonic potential, the lithium isoelectronic series and ground and excited states of some three- and four-electron molecules for the rank being at least twice the number of electrons. For all these systems the inequalities are (quite often) nearly saturated. This is the so-called quasipinning phenomenon. In this PhD thesis we have taken up the challenge of using numerical and analytical methods to examine pinned and quasipinned states, for atoms and molecules, starting from scratch with configuration-interaction and multiconfiguration self-consistent methods. This procedure serves to study the occurrence of quasipinning in realistic systems. A second goal is to show how the subsets of pinned states defined by GPC give rise to the most efficient approach from a computational viewpoint, yielding the leading order of the electron-electron correlations. As a consequence, we underline in this thesis the theoretical and practical importance of Klyachko's approach to the quantum marginal problem and its impact on the competing research programs to determine feasible electronic densities, 1-RDM, 2-RDM, intracular distributions or Wigner density quasiprobabilities. In relation with the above, our research provides a new variational optimization method for few-fermion ground states. We quantitatively confirm its high accuracy for quasipinned systems and derive an upper bound on the error of the correlation energy given by the ratio of the numerical value of the Klyachko inequality and the distance to the Hartree-Fock point. Depending on the details of the algorithm, we are able to reach 98%-99% of the correlation energy for such systems

Effective actions for F-theory compactifications and tensor theories

In this thesis we study the low-energy effective dynamics emerging from a class of F-theory compactifications in four and six dimensions. We also investigate six-dimensional supersymmetric quantum field theories with self-dual tensors, motivated by the problem of describing the long-wavelength regime of a stack of M5-branes in M-theory. These setups share interesting common features. They both constitute examples of intrinsically non-perturbative physics. On the one hand, in the context of F-theory the non-perturbative character is encoded in the geometric formulation of this class of string vacua, which allows the complexified string coupling to vary in space. On the other hand, the dynamics of a stack of multiple M5-branes flows in the infrared to a novel kind of superconformal field theories in six dimensions - commonly referred to as (2,0) theories - that are expected to possess no perturbative weakly coupled regime and have resisted a complete understanding so far. In particular, no Lagrangian description is known for these models. The strategy we employ to address these two problems is also analogous. A recurring Leitmotif of our work is a transdimensional treatment of the system under examination: in order to extract information about dynamics in $d$ dimensions we consider a (d-1)-dimensional setup. As far as F-theory compactifications are concerned, this is a consequence of the duality between M-theory and F-theory, which constitutes our main tool in the derivation of the effective action of F-theory compactifications. We apply it to six-dimensional F-theory vacua, obtained by taking the internal space to be an elliptically fibered Calabi-Yau threefold, but we also employ it to explore a novel kind of F-theory constructions in four dimensions based on manifolds with Spin(7) holonomy. With reference to six-dimensional (2,0) theories, the transdimensional character of our approach relies in the idea of studying these theories in five dimensions. Indeed, we propose a Lagrangian that is formulated in five dimensions but has the potential to capture the six-dimensional interactions of (2,0) theories. This investigation leads us to explore in closer detail the relation between physics in five and in six dimensions. One of the outcomes of our exploration is a general result for one-loop corrections to Chern-Simons couplings in five dimensions

On the complexities of polymorphic stream equation systems, isomorphism of finitary inductive types, and higher homotopies in univalent universes

This thesis is composed of three separate parts. The first part deals with definability and productivity issues of equational systems defining polymorphic stream functions. The main result consists of showing such systems composed of only unary stream functions complete with respect to specifying computable unary polymorphic stream functions. The second part deals with syntactic and semantic notions of isomorphism of finitary inductive types and associated decidability issues. We show isomorphism of so-called guarded types decidable in the set and syntactic model, verifying that the answers coincide. The third part deals with homotopy levels of hierarchical univalent universes in homotopy type theory, showing that the n-th universe of n-types has truncation level strictly n+1

A Review of Element-Based Galerkin Methods for Numerical Weather Prediction: Finite Elements, Spectral Elements, and Discontinuous Galerkin

Numerical weather prediction (NWP) is in a period of transition. As resolutions increase, global models are moving towards fully nonhydrostatic dynamical cores, with the local and global models using the same governing equations; therefore we have reached a point where it will be necessary to use a single model for both applications. The new dynamical cores at the heart of these unified models are designed to scale efficiently on clusters with hundreds of thousands or even millions of CPU cores and GPUs. Operational and research NWP codes currently use a wide range of numerical methods: finite differences, spectral transform, finite volumes and, increasingly, finite/spectral elements and discontinuous Galerkin, which constitute element-based Galerkin (EBG) methods.Due to their important role in this transition, will EBGs be the dominant power behind NWP in the next 10 years, or will they just be one of many methods to choose from? One decade after the review of numerical methods for atmospheric modeling by Steppeler et al. (Meteorol Atmos Phys 82:287–301, 2003), this review discusses EBG methods as a viable numerical approach for the next-generation NWP models. One well-known weakness of EBG methods is the generation of unphysical oscillations in advection-dominated flows; special attention is hence devoted to dissipation-based stabilization methods. Since EBGs are geometrically flexible and allow both conforming and non-conforming meshes, as well as grid adaptivity, this review is concluded with a short overview of how mesh generation and dynamic mesh refinement are becoming as important for atmospheric modeling as they have been for engineering applications for many years.The authors would like to thank Prof. Eugenio Oñate (U. Politècnica de Catalunya) for his invitation to submit this review article. They are also thankful to Prof. Dale Durran (U. Washington), Dr. Tommaso Benacchio (Met Office), and Dr. Matias Avila (BSC-CNS) for their comments and corrections, as well as insightful discussion with Sam Watson, Consulting Software Engineer (Exa Corp.) Most of the contribution to this article by the first author stems from his Ph.D. thesis carried out at the Barcelona Supercomputing Center (BSCCNS) and Universitat Politècnica de Catalunya, Spain, supported by a BSC-CNS student grant, by Iberdrola Energías Renovables, and by grant N62909-09-1-4083 of the Office of Naval Research Global. At NPS, SM, AM, MK, and FXG were supported by the Office of Naval Research through program element PE-0602435N, the Air Force Office of Scientific Research through the Computational Mathematics program, and the National Science Foundation (Division of Mathematical Sciences) through program element 121670. The scalability studies of the atmospheric model NUMA that are presented in this paper used resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357. SM, MK, and AM are grateful to the National Research Council of the National Academies.Peer ReviewedPostprint (author's final draft

Neuronal computation on complex dendritic morphologies

When we think about neural cells, we immediately recall the wealth of electrical behaviour which, eventually, brings about consciousness. Hidden deep in the frequencies and timings of action potentials, in subthreshold oscillations, and in the cooperation of tens of billions of neurons, are synchronicities and emergent behaviours that result in high-level, system-wide properties such as thought and cognition. However, neurons are even more remarkable for their elaborate morphologies, unique among biological cells. The principal, and most striking, component of neuronal morphologies is the dendritic tree. Despite comprising the vast majority of the surface area and volume of a neuron, dendrites are often neglected in many neuron models, due to their sheer complexity. The vast array of dendritic geometries, combined with heterogeneous properties of the cell membrane, continue to challenge scientists in predicting neuronal input-output relationships, even in the case of subthreshold dendritic currents. In this thesis, we will explore the properties of neuronal dendritic trees, and how they alter and integrate the electrical signals that diffuse along them. After an introduction to neural cell biology and membrane biophysics, we will review Abbott's dendritic path integral in detail, and derive the theoretical convergence of its infinite sum solution. On certain symmetric structures, closed-form solutions will be found; for arbitrary geometries, we will propose algorithms using various heuristics for constructing the solution, and assess their computational convergences on real neuronal morphologies. We will demonstrate how generating terms for the path integral solution in an order that optimises convergence is non-trivial, and how a computationally-significant number of terms is required for reasonable accuracy. We will, however, derive a highly-efficient and accurate algorithm for application to discretised dendritic trees. Finally, a modular method for constructing a solution in the Laplace domain will be developed

On the complexities of polymorphic stream equation systems, isomorphism of finitary inductive types, and higher homotopies in univalent universes

This thesis is composed of three separate parts. The first part deals with definability and productivity issues of equational systems defining polymorphic stream functions. The main result consists of showing such systems composed of only unary stream functions complete with respect to specifying computable unary polymorphic stream functions. The second part deals with syntactic and semantic notions of isomorphism of finitary inductive types and associated decidability issues. We show isomorphism of so-called guarded types decidable in the set and syntactic model, verifying that the answers coincide. The third part deals with homotopy levels of hierarchical univalent universes in homotopy type theory, showing that the n-th universe of n-types has truncation level strictly n+1