Kr - Kr correlation diagram and its use in heavy-ion collisions

A realistic self-consistent charge correlation diagram calculation of the Kr{^2+} - Kr{^2+} system has been performed. We get excellent agreement for the 4(3/2)_u level with an experimentally observed MO level at large distances. Possible reasons for discrepancies between experiment and theory at small distances are discussed.

Ground state correlation energy of the Be-sequence for Z = 4-20 in MCDF approximation

The ground state (J = 0) electronic correlation energy of the 4-electron Be-sequence is calculated in the Multi-Configuration Dirac-Fock approximation for Z = 4-20. The 4 electrons were distributed over the configurations arising from the 1s, 2s, 2p, 3s, 3p and 3d orbitals. Theoretical values obtained here are in good agreement with experimental correlation energies.

On the correlation between electric polarizabilities and the ionization potential of atoms

It is found that the electric dipole polarizabilities of neutral atoms correlate very strongly with their first ionization potential within the groups of elements with the same angular momenta of the outermost electrons. As the latter values are known very accurately, this allows a very good (<30%) prediction of various atomic polarizabilities.

Estimation of the ground state correlation energy for isoelectronic series of 2 to 20 electrons

Correlation energies for all isoelectronic sequences of 2 to 20 electrons and Z = 2 to 25 are obtained by taking differences between theoretical total energies of Dirac-Fock calculations and experimental total energies. These are pure relativistic correlation energies because relativistic and QED effects are already taken care of. The theoretical as well as the experimental values are analysed critically in order to get values as accurate as possible. The correlation energies obtained show an essentially consistent behaviour from Z = 2 to 17. For Z > 17 inconsistencies occur indicating errors in the experimental values which become very large for Z > 25.

Electron-Nuclear Correlation in Laser-Driven Diatomic Molecules

The interaction of short intense laser pulses with atoms/molecules produces a multitude of highly nonlinear processes requiring a non-perturbative treatment. Detailed study of these highly nonlinear processes by numerically solving the time-dependent Schrodinger equation becomes a daunting task when the number of degrees of freedom is large. Also the coupling between the electronic and nuclear degrees of freedom further aggravates the computational problems. In the present work we show that the time-dependent Hartree (TDH) approximation, which neglects the correlation effects, gives unreliable description of the system dynamics both in the absence and presence of an external field. A theoretical framework is required that treats the electrons and nuclei on equal footing and fully quantum mechanically. To address this issue we discuss two approaches, namely the multicomponent density functional theory (MCDFT) and the multiconfiguration time-dependent Hartree (MCTDH) method, that go beyond the TDH approximation and describe the correlated electron-nuclear dynamics accurately. In the MCDFT framework, where the time-dependent electronic and nuclear densities are the basic variables, we discuss an algorithm to calculate the exact Kohn-Sham (KS) potentials for small model systems. By simulating the photodissociation process in a model hydrogen molecular ion, we show that the exact KS potentials contain all the many-body effects and give an insight into the system dynamics. In the MCTDH approach, the wave function is expanded as a sum of products of single-particle functions (SPFs). The MCTDH method is able to describe the electron-nuclear correlation effects as the SPFs and the expansion coefficients evolve in time and give an accurate description of the system dynamics. We show that the MCTDH method is suitable to study a variety of processes such as the fragmentation of molecules, high-order harmonic generation, the two-center interference effect, and the lochfrass effect. We discuss these phenomena in a model hydrogen molecular ion and a model hydrogen molecule. Inclusion of absorbing boundaries in the mean-field approximation and its consequences are discussed using the model hydrogen molecular ion. To this end, two types of calculations are considered: (i) a variational approach with a complex absorbing potential included in the full many-particle Hamiltonian and (ii) an approach in the spirit of time-dependent density functional theory (TDDFT), including complex absorbing potentials in the single-particle equations. It is elucidated that for small grids the TDDFT approach is superior to the variational approach.

Resource use pattern and agroecosystem functioning in Rawanganga micro-watershed in Garhwal Himalaya, India

Agro-ecological resource use pattern in a traditional hill agricultural watershed in Garhwal Himalaya was analysed along an altitudinal transect. Thirty one food crops were found, although only 0.5% agriculture land is under irrigation in the area. Fifteen different tree species within agroforestry systems were located and their density varied from 30-90 trees/ha. Grain yield, fodder from agroforest trees and crop residue were observed to be highest between 1200 and 1600 m a.s.l. Also the annual energy input- output ratio per hectare was highest between 1200 and 1600 m a.s.l. (1.46). This higher input- output ratio between 1200-1600 m a.s.l. was attributed to the fact that green fodder, obtained from agroforestry trees, was considered as farm produce. The energy budget across altitudinal zones revealed 95% contribution of the farmyard manure and the maximum output was in terms of either crop residue (35%) or fodder (55%) from the agroforestry component. Presently on average 23%, 29% and 41% cattle were dependent on stall feeding in villages located at higher, lower and middle altitudes respectively. Similarly, fuel wood consumption was greatly influenced by altitude and family size. The efficiency and sustainability of the hill agroecosystem can be restored by strengthening of the agroforestry component. The approach will be appreciated by the local communities and will readily find their acceptance and can ensure their effective participation in the programme.

Application of biogas slurries from energy crops to arable soils and their impact on carbon and nitrogen dynamics

The use of renewable primary products as co-substrate or single substrate for biogas production has increased consistently over the last few years. Maize silage is the preferential energy crop used for fermentation due to its high methane (CH4) yield per hectare. Equally, the by-product, namely biogas slurry (BS), is used with increasing frequency as organic fertilizer to return nutrients to the soil and to maintain or increase the organic matter stocks and soil fertility. Studies concerning the application of energy crop-derived BS on the carbon (C) and nitrogen (N) mineralization dynamics are scarce. Thus, this thesis focused on the following objectives: I) The determination of the effects caused by rainfall patterns on the C and N dynamics from two contrasting organic fertilizers, namely BS from maize silage and composted cattle manure (CM), by monitoring emissions of nitrous oxide (N2O), carbon dioxide (CO2) and CH4 as well as leaching losses of C and N. II) The investigation of the impact of differences in soil moisture content after the application of BS and temperature on gaseous emissions (CO2, N2O and CH4) and leaching of C and N compounds. III) A comparison of BS properties obtained from biogas plants with different substrate inputs and operating parameters and their effect on C and N dynamics after application to differently textured soils with varying application rates and water contents. For the objectives I) and II) two experiments (experiment I and II) using undisturbed soil cores of a Haplic Luvisol were carried out. Objective III) was studied on a third experiment (experiment III) with disturbed soil samples. During experiment I three rainfall patterns were implemented including constant irrigation, continuous irrigation with periodic heavy rainfall events, and partial drying with rewetting periods. Biogas slurry and CM were applied at a rate of 100 kg N ha-1. During experiment II constant irrigation and an irrigation pattern with partial drying with rewetting periods were carried out at 13.5°C and 23.5°C. The application of BS took place either directly before a rewetting period or one week after the rewetting period stopped. Experiment III included two soils of different texture which were mixed with ten BS’s originating from ten different biogas plants. Treatments included low, medium and high BS-N application rates and water contents ranging from 50% to 100% of water holding capacity (WHC). Experiment I and II showed that after the application of BS cumulative N2O emissions were 4 times (162 mg N2O-N m-2) higher compared to the application of CM caused by a higher content of mineral N (Nmin) in the form of ammonium (NH4+) in the BS. The cumulative emissions of CO2, however, were on the same level for both fertilizers indicating similar amounts of readily available C after composting and fermentation of organic material. Leaching losses occurred predominantly in the mineral form of nitrate (NO3-) and were higher in BS amended soils (9 mg NO3--N m-2) compared to CM amended soils (5 mg NO3--N m-2). The rainfall pattern in experiment I and II merely affected the temporal production of C and N emissions resulting in reduced CO2 and enhanced N2O emissions during stronger irrigation events, but showed no effect on the cumulative emissions. Overall, a significant increase of CH4 consumption under inconstant irrigation was found. The time of fertilization had no effect on the overall C and N dynamics. Increasing temperature from 13.5°C to 23.5°C enhanced the CO2 and N2O emissions by a factor of 1.7 and 3.7, respectively. Due to the increased microbial activity with increasing temperature soil respiration was enhanced. This led to decreasing oxygen (O2) contents which in turn promoted denitrification in soil due to the extension of anaerobic microsites. Leaching losses of NO3- were also significantly affected by increasing temperature whereas the consumption of CH4 was not affected. The third experiment showed that the input materials of biogas plants affected the properties of the resulting BS. In particular the contents of DM and NH4+ were determined by the amount of added plant biomass and excrement-based biomass, respectively. Correlations between BS properties and CO2 or N2O emissions were not detected. Solely the ammonia (NH3) emissions showed a positive correlation with NH4+ content in BS as well as a negative correlation with the total C (Ct) content. The BS-N application rates affected the relative CO2 emissions (% of C supplied with BS) when applied to silty soil as well as the relative N2O emissions (% of N supplied with BS) when applied to sandy soil. The impacts on the C and N dynamics induced by BS application were exceeded by the differences induced by soil texture. Presumably, due to the higher clay content in silty soils, organic matter was stabilized by organo-mineral interactions and NH4+ was adsorbed at the cation exchange sites. Different water contents induced highest CO2 emissions and therefore optimal conditions for microbial activity at 75% of WHC in both soils. Cumulative nitrification was also highest at 75% and 50% of WHC whereas the relative N2O emissions increased with water content and showed higher N2O losses in sandy soils. In summary it can be stated that the findings of the present thesis confirmed the high fertilizer value of BS’s, caused by high concentrations of NH4+ and labile organic compounds such as readily available carbon. These attributes of BS’s are to a great extent independent of the input materials of biogas plants. However, considerably gaseous and leaching losses of N may occur especially at high moisture contents. The emissions of N2O after field application corresponded with those of animal slurries.

Double burden malnutrition of preschool children and its association with brain development and milk consumption

Protecting the quality of children growth and development becomes a supreme qualification for the betterment of a nation. Double burden child malnutrition is emerging worldwide which might have a strong influence to the quality of child brain development and could not be paid-off on later life. Milk places a notable portion during the infancy and childhood. Thus, the deep insight on milk consumption pattern might explain the phenomenon of double burden child malnutrition correlated to the cognitive impairments. Objective: Current study is intended (1) to examine the current face of Indonesian double burden child malnutrition: a case study in Bogor, West Java, Indonesia, (2) to investigate the association of this phenomenon with child brain development, and (3) to examine the contribution of socioeconomic status and milk consumption on this phenomenon so that able to formulate some possible solutions to encounter this problem. Design: A cross-sectional study using a structured coded questionnaire was conducted among 387 children age 5-6 years old and their parents from 8 areas in Bogor, West-Java, Indonesia on November 2012 to December 2013, to record some socioeconomic status, anthropometric measurements, and history of breast feeding. Diet and probability of milk intake was assessed by two 24 h dietary recalls and food frequency questionnaire (FFQ). Usual daily milk intake was calculated using Multiple Source Method (MSM). Some brain development indicators (IQ, EQ, learning, and memory ability) using Projective Multi-phase Orientation method was also executed to learn the correlation between double burden child malnutrition and some brain development indicator. Results and conclusions: A small picture of child double burden malnutrition is shown in Bogor, West Java, Indonesia, where prevalence of Severe Acute Malnutrition (SAM) is 27.1%, Moderate Acute Malnutrition (MAM) is 24.9%, and overnutrition is 7.7%. This phenomenon proves to impair the child brain development. The malnourished children, both under- and over- nourished children have significantly (P-value<0.05) lower memory ability compared to the normal children (memory score, N; SAM = 45.2, 60; MAM = 48.5, 61; overweight = 48.4, 43; obesity = 47.9, 60; normal = 52.4, 163). The plausible reasons behind these evidences are the lack of nutrient intake during the sprout growth period on undernourished children or increasing adiposity on overnourished children might influence the growth of hippocampus area which responsible to the memory ability. Either undernutrition or overnutrition, the preventive action on this problem is preferable to avoid ongoing cognitive performance loss of the next generation. Some possible solutions for this phenomenon are promoting breast feeding initiation and exclusive breast feeding practices for infants, supporting the consumption of a normal portion of milk (250 to 500 ml per day) for children, and breaking the chain of poverty by socioeconomic improvement. And, the national food security becomes the fundamental point for the betterment of the next. In the global context, the causes of under- and over- nutrition have to be opposed through integrated and systemic approaches for a better quality of the next generation of human beings.

Bestimmung der magnetischen Streufeldstärke von künstlichen magnetischen Domänen austauschverschobener Dünnschichtsysteme und deren Einfluss auf die Selbstassemblierung organischer Moleküle

Die lokale Anlagerung molekularer Substanzen auf Oberflächen ist technologisch von großem Interesse. Die Beeinflussung selbstassemblierender Materialien bietet dabei große Vorteile, da sie kostengünstig und großflächig angewendet werden kann. Untersuchungen einer solchen Beeinflussung mithilfe von magnetischen Feldern wurden bisher jedoch noch nicht durchgeführt. Ursache hierfür ist das, insbesondere bei der Verwendung von diamagnetischen Substanzen, geringe induzierte magnetische Moment und die daraus resultierenden geringen magnetischen Kräfte. In der vorliegenden Arbeit wurde untersucht, ob es möglich ist, die lokale Anlagerung von selbstassemblierenden, diamagnetischen Substanzen durch die Verwendung von magnetischen Streufeldern zu beeinflussen und somit ein Schichtwachstum bevorzugt in gewünschten Bereichen eines Substrats zu erreichen. Es wurde ein austauschverschobenes Dünnschichtsystem über das Verfahren der ionenbeschuss-induzierten magnetischen Strukturierung mit einem künstlichen Domänenmuster in streifenförmiger Anordnung im Mikrometermaßstab erzeugt. Über experimentelle Untersuchungen wurden die aus diesem Schichtsystem austretenden magnetischen Streufelder erstmals quantifiziert. Die experimentell unvermeidbaren Mittelungen und technischen Limitierungen wurden mithilfe eines theoretischen Modells herausgerechnet, sodass letztlich die resultierende Magnetfeldlandschaft in allen drei Dimensionen über der Probenoberfläche erhalten wurde. Durch die Bestimmung der magnetischen Suszeptibilitäten der hier verwendeten thioethersubstituierten Subphthalocyanin-Derivate konnte somit die Berechnung der induzierten magnetischen Kräfte erfolgen, deren Vergleich mit Literaturwerten eine erfolgreiche Beeinflussung der Anlagerung dieser Substanzen erhoffen ließ. Aufgrund der Kombination diverser, anspruchsvoller Nachweisverfahren konnte der experimentelle Beweis für die erfolgreiche Positionierung der molekularen Substanzen durch die magnetischen Streufelder des Dünnschichtsystems erbracht werden. Zunächst wurde nachgewiesen, dass sich die Subphthalocyanin-Derivate auf der Probenoberfläche befinden und in einer mit der Periode der magnetischen Domänenstruktur korrelierenden Geometrie anlagern. Über Untersuchungen an Synchrotronstrahlungsquellen konnte die magnetische Streifenstruktur mit der Struktur der angelagerten Moleküle überlagert werden, sodass bekannt wurde, dass sich die Moleküle bevorzugt in den magnetisch begünstigten Bereichen anlagern. Um mögliche Einflüsse einer eventuell durch den magnetischen Strukturierungsprozess lokal modifizierten Substratoberfläche als Ursache für die lokale Molekülanlagerung ausschließen zu können, wurden zusätzliche Referenzmessungen durchgeführt. Alle Untersuchungen zeigen, dass die Molekülpositionierung auf der Wechselwirkung der diamagnetischen Substanzen mit den Streufeldern des Substrats zurückzuführen ist. Der im Rahmen dieser Arbeit entwickelte Mechanismus der magnetischen Beeinflussung der lokalen Molekülanlagerung besagt dabei, dass insbesondere die Oberflächendiffusion der selbstassemblierenden Substanz durch die in-plane-Magnetfeldkomponente beeinflusst wird und vermutlich die Nukleationsphase der Selbstassemblierung entscheidend für die lokale Materialabscheidung ist. Es konnte in dieser Arbeit somit gezeigt werden, dass eine Beeinflussung der Selbstassemblierung von diamagnetischen Subphthalocyanin-Derivaten und somit eine lokal bevorzugte Anlagerung dieser Substanzen durch magnetische Streufelder von magnetisch strukturierten austauschverschobenen Dünnschichtsystemen erreicht werden kann. Es resultiert somit eine neue Möglichkeit die technologisch wichtigen Selbstassemblierungsprozesse nun auch über magnetische Streufelder beeinflussen und kontrollieren zu können. Durch die hohe Flexibilität bei den Strukturierungsmöglichkeiten der magnetischen Domänengeometrien der hier verwendeten austauschverschobenen Dünnschichtsysteme resultieren aus den hier gezeigten Ergebnissen vielfältige Anwendungsmöglichkeiten im Bereich der Beschichtungstechnik.

Derivation of an Efficient Rule System Pattern Matcher

Formalizing algorithm derivations is a necessary prerequisite for developing automated algorithm design systems. This report describes a derivation of an algorithm for incrementally matching conjunctive patterns against a growing database. This algorithm, which is modeled on the Rete matcher used in the OPS5 production system, forms a basis for efficiently implementing a rule system. The highlights of this derivation are: (1) a formal specification for the rule system matching problem, (2) derivation of an algorithm for this task using a lattice-theoretic model of conjunctive and disjunctive variable substitutions, and (3) optimization of this algorithm, using finite differencing, for incrementally processing new data.

Notes on PCA, Regularization, Sparsity and Support Vector Machines

We derive a new representation for a function as a linear combination of local correlation kernels at optimal sparse locations and discuss its relation to PCA, regularization, sparsity principles and Support Vector Machines. We first review previous results for the approximation of a function from discrete data (Girosi, 1998) in the context of Vapnik"s feature space and dual representation (Vapnik, 1995). We apply them to show 1) that a standard regularization functional with a stabilizer defined in terms of the correlation function induces a regression function in the span of the feature space of classical Principal Components and 2) that there exist a dual representations of the regression function in terms of a regularization network with a kernel equal to a generalized correlation function. We then describe the main observation of the paper: the dual representation in terms of the correlation function can be sparsified using the Support Vector Machines (Vapnik, 1982) technique and this operation is equivalent to sparsify a large dictionary of basis functions adapted to the task, using a variation of Basis Pursuit De-Noising (Chen, Donoho and Saunders, 1995; see also related work by Donahue and Geiger, 1994; Olshausen and Field, 1995; Lewicki and Sejnowski, 1998). In addition to extending the close relations between regularization, Support Vector Machines and sparsity, our work also illuminates and formalizes the LFA concept of Penev and Atick (1996). We discuss the relation between our results, which are about regression, and the different problem of pattern classification.