Variational Monte Carlo study of core-valence separation schemes for first-row atoms and positive ions /

All-electron partitioning of wave functions into products ^core^vai of core and valence parts in orbital space results in the loss of core-valence antisymmetry, uncorrelation of motion of core and valence electrons, and core-valence overlap. These effects are studied with the variational Monte Carlo method using appropriately designed wave functions for the first-row atoms and positive ions. It is shown that the loss of antisymmetry with respect to interchange of core and valence electrons is a dominant effect which increases rapidly through the row, while the effect of core-valence uncorrelation is generally smaller. Orthogonality of the core and valence parts partially substitutes the exclusion principle and is absolutely necessary for meaningful calculations with partitioned wave functions. Core-valence overlap may lead to nonsensical values of the total energy. It has been found that even relatively crude core-valence partitioned wave functions generally can estimate ionization potentials with better accuracy than that of the traditional, non-partitioned ones, provided that they achieve maximum separation (independence) of core and valence shells accompanied by high internal flexibility of ^core and Wvai- Our best core-valence partitioned wave function of that kind estimates the IP's with an accuracy comparable to the most accurate theoretical determinations in the literature.

An analysis of decoupling procedures in generating thermal Green's functions of O([lambda]â ´) by the Zubarev equation of motion method

The Zubarev equation of motion method has been applied to an anharmonic crystal of O( ,,4). All possible decoupling schemes have been interpreted in order to determine finite temperature expressions for the one phonon Green's function (and self energy) to 0()\4) for a crystal in which every atom is on a site of inversion symmetry. In order to provide a check of these results, the Helmholtz free energy expressions derived from the self energy expressions, have been shown to agree in the high temperature limit with the results obtained from the diagrammatic method. Expressions for the correlation functions that are related to the mean square displacement have been derived to 0(1\4) in the high temperature limit.

Manpower development and nation-building : Singapore's experience

Manpower is a basic resource. It is the indispensable means of converting other resources to mankind '.s use and benefit. As a process· of increasing the knowledge, skills, and dexterity of the people of a society, manpower development is the most fundamental means of enabling a nation to acquire the capacities to bring about its desired future state of affairs -- a more mighty and wealthier nation. Singapore's brief nation-building history justifies the emphasis accorded to the importance of good quality human resources and manpower development in economic and socio-political developments. As a tiny island-state with a poor natural resource base, Singapore's long-term survival and development depend ultimately upon the quality and the creative energy of her people. In line with the nation-building goals and strategies of the Republic, as conditioned by her objective setting, Singapore's basic manpower development premise has been one of "quality and not quantity". While implementing the "stop-at-two" family planning and population control programs and the relevant immigration measures to guard against the prospect of a "population explosion", the Government has energetically fostered various educational programs, including vocational training schemes, adult education programs, the youth movement, and the national service scheme to improve the quality of Singaporeans. There is no denying that some of the manpower development measures taken by the Government have imposed sacrifice and hardship on the Singapore citizens. Nevertheless, they are the basic conditions for the island-Republic's long-term survival and development. It is essential iii to note that Singapore's continuing existence and phenomenal-success are largely attributable to the will, capacities and efforts of her leaders and people. In the final analysis, the wealth and the strength of a nation are based upon its ability to conserve, develop and utilize effectively the innate capacities of its people. This is true not only of Singapore but necessarily of other developing nations. It can be safely presumed that since most developing states' concerns about the quality of their human resources and the progress of their nation-building work are inextricably bound to those about the quantity of their population, the "quality and not quantity" motto of Singapore's manpower development programs can also be their guiding principle.

On the equation of state and atomic mean square displacement of crystals

We have presented a Green's function method for the calculation of the atomic mean square displacement (MSD) for an anharmonic Hamil toni an . This method effectively sums a whole class of anharmonic contributions to MSD in the perturbation expansion in the high temperature limit. Using this formalism we have calculated the MSD for a nearest neighbour fcc Lennard Jones solid. The results show an improvement over the lowest order perturbation theory results, the difference with Monte Carlo calculations at temperatures close to melting is reduced from 11% to 3%. We also calculated the MSD for the Alkali metals Nat K/ Cs where a sixth neighbour interaction potential derived from the pseudopotential theory was employed in the calculations. The MSD by this method increases by 2.5% to 3.5% over the respective perturbation theory results. The MSD was calculated for Aluminum where different pseudopotential functions and a phenomenological Morse potential were used. The results show that the pseudopotentials provide better agreement with experimental data than the Morse potential. An excellent agreement with experiment over the whole temperature range is achieved with the Harrison modified point-ion pseudopotential with Hubbard-Sham screening function. We have calculated the thermodynamic properties of solid Kr by minimizing the total energy consisting of static and vibrational components, employing different schemes: The quasiharmonic theory (QH), ).2 and).4 perturbation theory, all terms up to 0 ().4) of the improved self consistent phonon theory (ISC), the ring diagrams up to o ().4) (RING), the iteration scheme (ITER) derived from the Greens's function method and a scheme consisting of ITER plus the remaining contributions of 0 ().4) which are not included in ITER which we call E(FULL). We have calculated the lattice constant, the volume expansion, the isothermal and adiabatic bulk modulus, the specific heat at constant volume and at constant pressure, and the Gruneisen parameter from two different potential functions: Lennard-Jones and Aziz. The Aziz potential gives generally a better agreement with experimental data than the LJ potential for the QH, ).2, ).4 and E(FULL) schemes. When only a partial sum of the).4 diagrams is used in the calculations (e.g. RING and ISC) the LJ results are in better agreement with experiment. The iteration scheme brings a definitive improvement over the).2 PT for both potentials.

The nature of avidyÄ in Buddhism and VedÄ nta

This thesis deals with the nature of ignorance as it was interpreted in the Upani~adic tradition, specifically in Advaita Vedanta, and in early and Mahayana Buddhism , e specially in the Madhyamika school of Buddhism. The approach i s a historical and comparative one. It examines the early thoughts of both the upanis.a ds and Buddhism abou t avidya (ignorance), shows how the notion was treated by the more speculative and philosphically oriented schools which base d themselves on the e arly works, and sees how their views differ. The thesis will show that the Vedinta tended to treat avidya as a topic for metaphysical s peculation as t he s chool developed, drifting from its initial e xistential concerns, while the Madhyamika remained in contact with the e xistential concerns evident in the first discourses of the Buddha. The word "notion" has been chosen for use in referring t o avidya, even though it may have non-intellectual and emotional connotations, to avoid more popular a lternatives such as "concept" or "idea". In neither the Upani,ads, Advaita Vedanta, or Buddhism is ignorance merely a concept or an idea. Only in a secondary sense, in texts and speech , does it become one. Avidya has more to do with the lived situation in which man finds himself, with the subjectobject separation in which he f eels he exists, than with i i i intel lect ual constr ucts . Western thought has begun to r ealize the same with concerns such as being in modern ontology, and has chosen to speak about i t i n terms of the question of being . Avidya, however, i s not a 'question' . If q ue stions we r e to be put regarding the nature of a vidya , they would be more of t he sort "What is not avidya?", though e ven here l anguage bestows a status t o i t which avidya does not have. In considering a work of the Eastern tradition, we f ace t he danger of imposing Western concepts on it. Granted t hat avidya is customari ly r endered i n English as ignorance, the ways i n which the East and West view i gno rance di f f er. Pedagogically , the European cultures, grounded in the ancient Greek culture, view ignorance as a l ack or an emptiness. A child is i gnorant o f certain t hings and the purpose o f f ormal education , in f act if not in theory, is to fill him with enough knowledge so that he can cope wit h t he complexities and the e xpectations of s ociety. On another level, we feel t hat study and research will l ead t o the discovery o f solutions, which we now lack , for problems now defying solut i on . The East, on the o t her hand, sees avidya in a d i fferent light.Ignorance isn't a lack, but a presence. Religious and philosophical l iterature directs its efforts not towards acquiring something new, but at removing t.he ideas and opinions that individuals have formed about themselves and the world. When that is fully accomplished, say the sages , t hen Wisdom, which has been obscured by those opinions, will present itself. Nothing new has to be learned, t hough we do have t o 'learn' that much. The growing interest in t he West with Eastern religions and philosophies may, in time, influence our theoretical and practical approaches to education and learning, not only in the established educati onal institutions, but in religious , p sychological, and spiritual activities as well. However, the requirements o f this thesis do no t permit a formulation of revolutionary method or a call to action. It focuses instead on the textual arguments which attempt to convince readers that t he world in which they take themselves to exist is not, in essence, real, on the ways i n which the l imitations of language are disclosed, and on the provisional and limited schemes that are built up to help students see through their ignorance. The metaphysic s are provisional because they act only as spurs and guides. Both the Upanisadic and Buddhist traditions that will be dealt with here stress that language constantly fails to encompass the Real. So even terms s uch as 'the Real', 'Absolute', etc., serve only to lead to a transcendent experience . The sections dealing with the Upanisads and Advaita Vedanta show some of the historical evolution of the notion of avidya, how it was dealt with as maya , and the q uestions that arose as t o its locus. With Gau?apada we see the beginnings of a more abstract treatment of the topic, and , the influence of Buddhism. Though Sankhara' S interest was primarily directed towards constructing a philosophy to help others attain mok~a ( l iberation), he too introduced t echnica l t e rminology not found in the works of his predecessors. His work is impressive , but areas of it are incomplete. Numbers of his followers tried to complete the systematic presentation of his insi ghts . Their work focuses on expl anat i ons of adhyasa (superimposition ) , t he locus and object of ignorance , and the means by which Brahman takes itself to be the jiva and the world. The section on early Buddhism examines avidya in the context o f the four truths, together with dubkha (suffering), the r ole it p l ays in t he chain of dependent c ausation , a nd t he p r oblems that arise with t he doctrine of anatman. With t he doct rines of e arly Buddhism as a base, the Madhyamika elaborated questions that the Buddha had said t e nded not t o edi f ication. One of these had to do with own - being or svabhava. Thi s serves a s a centr e around which a discussion o f i gnorance unfolds, both i ndividual and coll ective ignorance. There follows a treatment of the cessation of ignorance as it is discussed within this school . The final secti on tries to present t he similarities and differences i n the natures o f ignorance i n t he two traditions and discusses the factors responsible for t hem . ACKNOWLEDGEMENTS I would like to thank Dr. Sinha for the time spent II and suggestions made on the section dealing with Sankara and the Advait.a Vedanta oommentators, and Dr. Sprung, who supervised, direoted, corrected and encouraged the thesis as a whole, but especially the section on Madhyamika, and the final comparison.

Thermoacclimatory variations in the activities of enzymes implicated in ion transport in the rainbow trout, salmo gairdneri

Two groups of rainbow trout were acclimated to 20 , 100 , and 18 o C. Plasma sodium, potassium, and chloride levels were determined for both. One group was employed in the estimation of branchial and renal (Na+-K+)-stimulated, (HC0 3-)-stimulated, and CMg++)-dependent ATPase activities, while the other was used in the measurement of carbonic anhydrase activity in the blood, gill and kidney. Assays were conducted using two incubation temperature schemes. One provided for incubation of all preparations at a common temperature of 2S oC, a value equivalent to the upper incipient lethal level for this species. In the other procedure the preparations were incubated at the appropriate acclimation temperature of the sampled fish. Trout were able to maintain plasma sodium and chloride levels essentially constant over the temperature range employed. The different incubation temperature protocols produced different levels of activity, and, in some cases, contrary trends with respect to acclimation temperature. This information was discussed in relation to previous work on gill and kidney. The standing-gradient flow hypothesis was discussed with reference to the structure of the chloride cell, known thermallyinduced changes in ion uptake, and the enzyme activities obtained in this study. Modifications of the model of gill lon uptake suggested by Maetz (1971) were proposed; high and low temperature models resulting. In short, ion transport at the gill at low temperatures appears to involve sodium and chloride 2 uptake by heteroionic exchange mechanisms working in association w.lth ca.rbonlc anhydrase. G.l ll ( Na + -K + ) -ATPase and erythrocyte carbonic anhydrase seem to provide the supplemental uptake required at higher temperatures. It appears that the kidney is prominent in ion transport at low temperatures while the gill is more important at high temperatures. 3 Linear regression analyses involving weight, plasma ion levels, and enzyme activities indicated several trends, the most significant being the interrelationship observed between plasma sodium and chloride. This, and other data obtained in the study was considered in light of the theory that a link exists between plasma sodium and chloride regulatory mechanisms.

A Multi-Objective Genetic Algorithm with Side Effect Machines for Motif Discovery

Understanding the machinery of gene regulation to control gene expression has been one of the main focuses of bioinformaticians for years. We use a multi-objective genetic algorithm to evolve a specialized version of side effect machines for degenerate motif discovery. We compare some suggested objectives for the motifs they find, test different multi-objective scoring schemes and probabilistic models for the background sequence models and report our results on a synthetic dataset and some biological benchmarking suites. We conclude with a comparison of our algorithm with some widely used motif discovery algorithms in the literature and suggest future directions for research in this area.