Numerical simulation of tunnel fires using preconditioned finite volume schemes

This article is concerned with the numerical simulation of flows at low Mach numbers which are subject to the gravitational force and strong heat sources. As a specific example for such flows, a fire event in a car tunnel will be considered in detail. The low Mach flow is treated with a preconditioning technique allowing the computation of unsteady flows, while the source terms for gravitation and heat are incorporated via operator splitting. It is shown that a first order discretization in space is not able to compute the buoyancy forces properly on reasonable grids. The feasibility of the method is demonstrated on several test cases.

Exact algorithms for p-adic fields and epsilon constant conjectures

We develop several algorithms for computations in Galois extensions of p-adic fields. Our algorithms are based on existing algorithms for number fields and are exact in the sense that we do not need to consider approximations to p-adic numbers. As an application we describe an algorithmic approach to prove or disprove various conjectures for local and global epsilon constants.

Organic inputs and farmers' management strategies in millet fields of western Niger

Research on soil fertility management in sub-Saharan Africa was criticized lately for largely ignoring farmers’ management strategies and the underlying principles. To fill this gap of knowledge, detailed interviews were conducted with 108 farm households about their rationale in managing the soil fertility of 307 individual fields in the agro-pastoral village territory of Chikal in western Niger. To amplify the farmers’ information on manuring and corralling practices, repeated measurements of applied amounts of manure were carried out within six 1-km^2 monitoring areas from February to October 1998. The interviews revealed that only 2% of the fields were completely fallowed for a period of 1–15 years, but 40% of the fields were at least partially fallowed. Mulching of crop residues was mainly practiced to fight wind erosion but was restricted to 36% of the surveyed fields given the alternative use of straw as livestock feed. Manure application and livestock corralling, as most effective tools to enhance soil fertility, were targeted to less than 30% of the surveyed fields. The application of complete fallow and manuring and corralling practices were strongly related to the households’ endowment with resources, especially with land and livestock. Within particular fields, measures were mainly applied to spots of poor soil fertility, while the restoration of the productivity of hard pans was of secondary importance. Given the limited spatial coverage of indigenous soil fertility measures and their strong dependence on farmers’ wealth, supplementary strategies to restrict the decline of soil fertility in the drought prone areas of Niger with their heavily weathered soils are needed.

Computing Generators of Free Modules over Orders in Group Algebras

Let E be a number field and G be a finite group. Let A be any O_E-order of full rank in the group algebra E[G] and X be a (left) A-lattice. We give a necessary and sufficient condition for X to be free of given rank d over A. In the case that the Wedderburn decomposition E[G] \cong \oplus_xM_x is explicitly computable and each M_x is in fact a matrix ring over a field, this leads to an algorithm that either gives elements \alpha_1,...,\alpha_d \in X such that X = A\alpha_1 \oplus ... \oplusA\alpha_d or determines that no such elements exist. Let L/K be a finite Galois extension of number fields with Galois group G such that E is a subfield of K and put d = [K : E]. The algorithm can be applied to certain Galois modules that arise naturally in this situation. For example, one can take X to be O_L, the ring of algebraic integers of L, and A to be the associated order A(E[G];O_L) \subseteq E[G]. The application of the algorithm to this special situation is implemented in Magma under certain extra hypotheses when K = E = \IQ.

Solution of the Hartree-Fock equations for atoms and diatomic molecules with the finite element method

The finite element method (FEM) is now developed to solve two-dimensional Hartree-Fock (HF) equations for atoms and diatomic molecules. The method and its implementation is described and results are presented for the atoms Be, Ne and Ar as well as the diatomic molecules LiH, BH, N_2 and CO as examples. Total energies and eigenvalues calculated with the FEM on the HF-level are compared with results obtained with the numerical standard methods used for the solution of the one dimensional HF equations for atoms and for diatomic molecules with the traditional LCAO quantum chemical methods and the newly developed finite difference method on the HF-level. In general the accuracy increases from the LCAO - to the finite difference - to the finite element method.

Calculations of the polycentric linear molecule H^2+_3 with the finite element method

A fully numerical two-dimensional solution of the Schrödinger equation is presented for the linear polyatomic molecule H^2+_3 using the finite element method (FEM). The Coulomb singularities at the nuclei are rectified by using both a condensed element distribution around the singularities and special elements. The accuracy of the results for the 1\sigma and 2\sigma orbitals is of the order of 10^-7 au.

Accurate Hartree-Fock-Slater calculations on small diatomic molecules with the finite-element method

We report on the self-consistent field solution of the Hartree-Fock-Slater equations using the finite-element method for the three small diatomic molecules N_2, BH and CO as examples. The quality of the results is not only better by two orders of magnitude than the fully numerical finite difference method of Laaksonen et al. but the method also requires a smaller number of grid points.

Spin-polarized Hartree-Fock-Slater calculations in atoms and diatomic molecules with the finite element method

We present spin-polarized Hartree-Fock-Slater calculations performed with the highly accurate numerical finite element method for the atoms N and 0 and the diatomic radical OH as examples.

H_2 solved by the finite element method

We report on the solution of the Hartree-Fock equations for the ground state of the H_2 molecule using the finite element method. Both the Hartree-Fock and the Poisson equations are solved with this method to an accuracy of 10^-8 using only 26 x 11 grid points in two dimensions. A 41 x 16 grid gives a new Hartree-Fock benchmark to ten-figure accuracy.

Finite element method for the accurate solution of diatomic molecules

We present the Finite-Element-Method (FEM) in its application to quantum mechanical problems solving for diatomic molecules. Results for Hartree-Fock calculations of H_2 and Hartree-Fock-Slater calculations of molecules like N_2 and C0 have been obtained. The accuracy achieved with less then 5000 grid points for the total energies of these systems is 10_-8 a.u., which is demonstrated for N_2.

Solution of the Hartree-Fock-Slater equations for diatomic molecules by the finite-element method

We present the finite-element method in its application to solving quantum-mechanical problems for diatomic molecules. Results for Hartree-Fock calculations of H_2 and Hartree-Fock-Slater calculations for molecules like N_2 and CO are presented. The accuracy achieved with fewer than 5000 grid points for the total energies of these systems is 10^-8 a.u., which is about two orders of magnitude better than the accuracy of any other available method.

Computation of relativistic symmetry orbitals for finite double point groups

A program is presented for the construction of relativistic symmetry-adapted molecular basis functions. It is applicable to 36 finite double point groups. The algorithm, based on the projection operator method, automatically generates linearly independent basis sets. Time reversal invariance is included in the program, leading to additional selection rules in the non-relativistic limit.

A finite state model for on-line analytical processing in triadic contexts

About ten years ago, triadic contexts were presented by Lehmann and Wille as an extension of Formal Concept Analysis. However, they have rarely been used up to now, which may be due to the rather complex structure of the resulting diagrams. In this paper, we go one step back and discuss how traditional line diagrams of standard (dyadic) concept lattices can be used for exploring and navigating triadic data. Our approach is inspired by the slice & dice paradigm of On-Line-Analytical Processing (OLAP). We recall the basic ideas of OLAP, and show how they may be transferred to triadic contexts. For modeling the navigation patterns a user might follow, we use the formalisms of finite state machines. In order to present the benefits of our model, we show how it can be used for navigating the IT Baseline Protection Manual of the German Federal Office for Information Security.