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Open Yale Courses: Principles of Evolution, Ecology and Behavior

Open Yale Courses: Principles of Evolution, Ecology and Behavior

Open Yale Courses: Principles of Evolution, Ecology and Behavior

Book Source: Digital Library of India Item 2015.205891 dc.contributor.author: Hull, Clark. L dc.date.accessioned: 2015-07-09T14:22:05Z dc.date.available: 2015-07-09T14:22:05Z dc.date.digitalpublicationdate: 2005-01-09 dc.date.citation: 1943 dc.identifier.barcode: 1040010075045 dc.identifier.origpath: /data_copy/upload/0075/050 dc.identifier.copyno: 1 dc.identifier.uri: http://www.new.dli.ernet.in/handle/2015/205891 dc.description.scannerno: 1 dc.description.scanningcentre: IISc, Bangalore dc.description.main: 1 dc.description.tagged: 0 dc.description.totalpages: 428 dc.format.mimetype: application/pdf dc.language.iso: English dc.publisher.digitalrepublisher: Svinfo dc.publisher: Appleton Century Crofts, Inc, Ny dc.rights: Out_of_copyright dc.source.library: Jrd Tata Library, Indian Institute Of Science, Bangalore dc.subject.classification: Social Sciences dc.subject.classification: Ethnography. Customs. Manners Traditions. Way Of Life. Folklore dc.subject.classification: Customs, Manners, Usage In Private Life dc.subject.keywords: Principles Of Behavior dc.title: Principles Of Behavior

Book Source: Digital Library of India Item 2015.205891 dc.contributor.author: Hull, Clark. L dc.date.accessioned: 2015-07-09T14:22:05Z dc.date.available: 2015-07-09T14:22:05Z dc.date.digitalpublicationdate: 2005-01-09 dc.date.citation: 1943 dc.identifier.barcode: 1040010075045 dc.identifier.origpath: /data_copy/upload/0075/050 dc.identifier.copyno: 1 dc.identifier.uri: http://www.new.dli.ernet.in/handle/2015/205891 dc.description.scannerno: 1 dc.description.scanningcentre: IISc, Bangalore dc.description.main: 1 dc.description.tagged: 0 dc.description.totalpages: 428 dc.format.mimetype: application/pdf dc.language.iso: English dc.publisher.digitalrepublisher: Svinfo dc.publisher: Appleton Century Crofts, Inc, Ny dc.rights: Out_of_copyright dc.source.library: Jrd Tata Library, Indian Institute Of Science, Bangalore dc.subject.classification: Social Sciences dc.subject.classification: Ethnography. Customs. Manners Traditions. Way Of Life. Folklore dc.subject.classification: Customs, Manners, Usage In Private Life dc.subject.keywords: Principles Of Behavior dc.title: Principles Of Behavior

The mechanical properties, electronic structure and phonon dispersion of ground state ThO$_{2}$ as well as the structure behavior up to 240 GPa are studied by using first-principles density-functional theory. Our calculated elastic constants indicate that both the ground state fluorite structure and high pressure cotunnite structure of ThO$_{2}$ are mechanically stable. The bulk modulus, shear modulus, and Young's modulus of cotunnite ThO$_{2}$ are all smaller by approximately 25% compared with those of fluorite ThO$_{2}$. The Poisson's ratios of both structures are approximately equal to 0.3 and the hardness of fluorite ThO$_{2}$ is 27.33 GPa. The electronic structure and bonding nature of fluorite ThO$_{2}$ are fully analyzed, which show that the Th-O bond displays a mixed ionic/covalent character. The valence of Th and O ions in fluorite ThO$_{2}$ can be represented as Th$^{3.834+}$ and O$^{0.452-}$. The phase transition from the fluorite to cotunnite structure is calculated to be at the pressure of 26.5 GPa, consistent with recent experimental measurement by Idiri \emph{et al}. \cite{Idiri}. For the cotunnite phase it is further predicted that an isostructural transition takes place in the pressure region of 80 to 130 GPa.

The mechanical properties, electronic structure and phonon dispersion of ground state ThO$_{2}$ as well as the structure behavior up to 240 GPa are studied by using first-principles density-functional theory. Our calculated elastic constants indicate that both the ground state fluorite structure and high pressure cotunnite structure of ThO$_{2}$ are mechanically stable. The bulk modulus, shear modulus, and Young's modulus of cotunnite ThO$_{2}$ are all smaller by approximately 25% compared with those of fluorite ThO$_{2}$. The Poisson's ratios of both structures are approximately equal to 0.3 and the hardness of fluorite ThO$_{2}$ is 27.33 GPa. The electronic structure and bonding nature of fluorite ThO$_{2}$ are fully analyzed, which show that the Th-O bond displays a mixed ionic/covalent character. The valence of Th and O ions in fluorite ThO$_{2}$ can be represented as Th$^{3.834+}$ and O$^{0.452-}$. The phase transition from the fluorite to cotunnite structure is calculated to be at the pressure of 26.5 GPa, consistent with recent experimental measurement by Idiri \emph{et al}. \cite{Idiri}. For the cotunnite phase it is further predicted that an isostructural transition takes place in the pressure region of 80 to 130 GPa.

The authors were asked to provide in-service training for teachers in an elementary school on an experimental basis. This was the first time the district has offered such training in a single school for faculty of that school. Twenty-two of the twenty-seven teachers at the 800 pupil elementary school in Spring Valley, New York were enrolled in an in-service training course entitled "Behavior Modification Procedures for the Elementary School Teacher." Among the pinpointed behaviors chosen by the teachers to work on were: hitting; out of seat; following instructions; starting and completing class assignments; completing homework; talking spontaneously; accuracy in arithmetic; thumbsucking; group talkout; spelling accuracy; reading speed and comprehension; and wearing glasses. By the third training session most teachers had successfully changed a behavior in the desired direction. Following nine hours of training in behavioral psychology the entire faculty of the elementary school were applying operant techniques with no further apparent need of consultation with the instructors. (Author)

The authors were asked to provide in-service training for teachers in an elementary school on an experimental basis. This was the first time the district has offered such training in a single school for faculty of that school. Twenty-two of the twenty-seven teachers at the 800 pupil elementary school in Spring Valley, New York were enrolled in an in-service training course entitled "Behavior Modification Procedures for the Elementary School Teacher." Among the pinpointed behaviors chosen by the teachers to work on were: hitting; out of seat; following instructions; starting and completing class assignments; completing homework; talking spontaneously; accuracy in arithmetic; thumbsucking; group talkout; spelling accuracy; reading speed and comprehension; and wearing glasses. By the third training session most teachers had successfully changed a behavior in the desired direction. Following nine hours of training in behavioral psychology the entire faculty of the elementary school were applying operant techniques with no further apparent need of consultation with the instructors. (Author)

A program to teach behavioral analysis principles and applications to parents and other caretakers of disturbing children (normal, retarded, neurotic, psychotic, and others) was developed while serving 50 families. A nine-family study was then done comparing three 12-week treatments (minimum contact 1, nonoperant 1, and operant 1) in terms of therapeutic process and outcome. A second 12-week treatment period 3 weeks after the first was designed, in part, to offer operant 2 to the six families who had not received operant in treatment period 1. Three measurement periods occurred: one before treatment 1, one after treatment 1, and another after treatment 2. Process data were collected during all treatment periods; and outcome data, based on objective ratings of videotapes of parent-child interactions and parents' psychological test performances were collected during all measurement periods. Children in all groups improved in general behavior categories and in specific-to-each-family categories. Operant groups seemed better but there were not enough cases for statistical significance. The psychological tests of the six operant-only parent pairs improved more than did the three nonoperant-then-operant parent pairs. Recommendations for further research and applications are presented. (Author/JD)

Bibliography: p. 532-536

Bibliography: p. 532-536

This study investigates whether minimal group categorization influences decision-making in a lottery competition. Participants are randomly assigned to experimental group and control group. For the experimental conditions we artificially assigned participants by using a Minimal Group Paradigm. We assessed participants’ decision-making behavior. Participants within the experimental group make decisions for ingroup- or outgroup-members. Each decision is made within one of four rational choice principles (dominance, compensation, weighting-a, weighting-b). We examine whether participants show ingroup favoritism by deviating from fundamental principles of decision making to benefit ingroup members, and whether they treat outgroup members more willing to take risks when allocating fictional resources. Consequently, our goal is to test if group membership alone is sufficient to compete with the fundamental principles of decision making. This approach follows from the meta-analytic evidence presented by Balliet et al. (2014), who showed that even in minimal and artificial group contexts, people are more cooperative and generous toward ingroup members compared to outgroup members. In the control group, we expect a positive linear trend for the frequency of A-choices in the factors dominance and compensation and a negative linear trend for the frequency of A-choices for the factor weighting (certainty vs riks, risk vs risk). In the ingroup condition, we expect on average a higher frequency of A-choices in the factors dominance, compensation and weighting. In the outgroup condition, we expect on average a lower frequency of A-choices in the factors dominance, compensation and weighting (risk vs certainty, risk vs risk) than the ingroup.

This study investigates whether minimal group categorization influences decision-making in a lottery competition. Participants are randomly assigned to experimental group and control group. For the experimental conditions we artificially assigned participants by using a Minimal Group Paradigm. We assessed participants’ decision-making behavior. Participants within the experimental group make decisions for ingroup- or outgroup-members. Each decision is made within one of four rational choice principles (dominance, compensation, weighting-a, weighting-b). We examine whether participants show ingroup favoritism by deviating from fundamental principles of decision making to benefit ingroup members, and whether they treat outgroup members more willing to take risks when allocating fictional resources. Consequently, our goal is to test if group membership alone is sufficient to compete with the fundamental principles of decision making. This approach follows from the meta-analytic evidence presented by Balliet et al. (2014), who showed that even in minimal and artificial group contexts, people are more cooperative and generous toward ingroup members compared to outgroup members. In the control group, we expect a positive linear trend for the frequency of A-choices in the factors dominance and compensation and a negative linear trend for the frequency of A-choices for the factor weighting (certainty vs riks, risk vs risk). In the ingroup condition, we expect on average a higher frequency of A-choices in the factors dominance, compensation and weighting. In the outgroup condition, we expect on average a lower frequency of A-choices in the factors dominance, compensation and weighting (risk vs certainty, risk vs risk) than the ingroup.

This study investigates whether minimal group categorization influences decision-making in a lottery competition. Participants are randomly assigned to experimental group and control group. For the experimental conditions we artificially assigned participants by using a Minimal Group Paradigm. We assessed participants’ decision-making behavior. Participants within the experimental group make decisions for ingroup- or outgroup-members. Each decision is made within one of four rational choice principles (dominance, compensation, weighting-a, weighting-b). We examine whether participants show ingroup favoritism by deviating from fundamental principles of decision making to benefit ingroup members, and whether they treat outgroup members more willing to take risks when allocating fictional resources. Consequently, our goal is to test if group membership alone is sufficient to compete with the fundamental principles of decision making. This approach follows from the meta-analytic evidence presented by Balliet et al. (2014), who showed that even in minimal and artificial group contexts, people are more cooperative and generous toward ingroup members compared to outgroup members. In the control group, we expect a positive linear trend for the frequency of A-choices in the factors dominance and compensation and a negative linear trend for the frequency of A-choices for the factor weighting (certainty vs riks, risk vs risk). In the ingroup condition, we expect on average a higher frequency of A-choices in the factors dominance, compensation and weighting. In the outgroup condition, we expect on average a lower frequency of A-choices in the factors dominance, compensation and weighting (risk vs certainty, risk vs risk) than the ingroup.

The purpose of this brief is to synthesize research on coaching and to offer a framework of effective coaching practices. Part 1 provides general information on coaching, including the need for coaching and the goals of coaching. Part 2 describes critical coaching practices that are linked to improvements in teacher practice and learner outcomes. As these practices are most associated with such improvements, they are the recommended practices that should be central to the every-day routine of coaches working in general education or special education settings, as well in environments (e.g., homes, schools, childcare centers) with learners of all ages. Appendix A contains information about various coaching models commonly cited in research and applied in the field (e.g., literacy coaching, behavior coaching, math coaching). This brief is intended to be used in conjunction with the tool entitled "Implementation Guide for Coaching." Research from Implementation Science suggests that how a program, practice, or innovation is put into place impacts the degree to which we can expect that innovation to achieve its intended goals (Fixsen, Naoom, Blase, Friedman, & Wallace, 2005; Greenhalgh, Macfarlane, Bate, Kyriakidou, 2004). Similarly, it is important to attend to how the innovation is implemented. Drawing upon principles of Implementation Science, the guide outlines key areas that should be considered and action steps that should be taken when using coaching as a pathway toward improving teacher practice and learner outcomes.

The purpose of this brief is to synthesize research on coaching and to offer a framework of effective coaching practices. Part 1 provides general information on coaching, including the need for coaching and the goals of coaching. Part 2 describes critical coaching practices that are linked to improvements in teacher practice and learner outcomes. As these practices are most associated with such improvements, they are the recommended practices that should be central to the every-day routine of coaches working in general education or special education settings, as well in environments (e.g., homes, schools, childcare centers) with learners of all ages. Appendix A contains information about various coaching models commonly cited in research and applied in the field (e.g., literacy coaching, behavior coaching, math coaching). This brief is intended to be used in conjunction with the tool entitled "Implementation Guide for Coaching." Research from Implementation Science suggests that how a program, practice, or innovation is put into place impacts the degree to which we can expect that innovation to achieve its intended goals (Fixsen, Naoom, Blase, Friedman, & Wallace, 2005; Greenhalgh, Macfarlane, Bate, Kyriakidou, 2004). Similarly, it is important to attend to how the innovation is implemented. Drawing upon principles of Implementation Science, the guide outlines key areas that should be considered and action steps that should be taken when using coaching as a pathway toward improving teacher practice and learner outcomes.

The purpose of this brief is to synthesize research on coaching and to offer a framework of effective coaching practices. Part 1 provides general information on coaching, including the need for coaching and the goals of coaching. Part 2 describes critical coaching practices that are linked to improvements in teacher practice and learner outcomes. As these practices are most associated with such improvements, they are the recommended practices that should be central to the every-day routine of coaches working in general education or special education settings, as well in environments (e.g., homes, schools, childcare centers) with learners of all ages. Appendix A contains information about various coaching models commonly cited in research and applied in the field (e.g., literacy coaching, behavior coaching, math coaching). This brief is intended to be used in conjunction with the tool entitled "Implementation Guide for Coaching." Research from Implementation Science suggests that how a program, practice, or innovation is put into place impacts the degree to which we can expect that innovation to achieve its intended goals (Fixsen, Naoom, Blase, Friedman, & Wallace, 2005; Greenhalgh, Macfarlane, Bate, Kyriakidou, 2004). Similarly, it is important to attend to how the innovation is implemented. Drawing upon principles of Implementation Science, the guide outlines key areas that should be considered and action steps that should be taken when using coaching as a pathway toward improving teacher practice and learner outcomes.

The purpose of this brief is to synthesize research on coaching and to offer a framework of effective coaching practices. Part 1 provides general information on coaching, including the need for coaching and the goals of coaching. Part 2 describes critical coaching practices that are linked to improvements in teacher practice and learner outcomes. As these practices are most associated with such improvements, they are the recommended practices that should be central to the every-day routine of coaches working in general education or special education settings, as well in environments (e.g., homes, schools, childcare centers) with learners of all ages. Appendix A contains information about various coaching models commonly cited in research and applied in the field (e.g., literacy coaching, behavior coaching, math coaching). This brief is intended to be used in conjunction with the tool entitled "Implementation Guide for Coaching." Research from Implementation Science suggests that how a program, practice, or innovation is put into place impacts the degree to which we can expect that innovation to achieve its intended goals (Fixsen, Naoom, Blase, Friedman, & Wallace, 2005; Greenhalgh, Macfarlane, Bate, Kyriakidou, 2004). Similarly, it is important to attend to how the innovation is implemented. Drawing upon principles of Implementation Science, the guide outlines key areas that should be considered and action steps that should be taken when using coaching as a pathway toward improving teacher practice and learner outcomes.

The purpose of this brief is to synthesize research on coaching and to offer a framework of effective coaching practices. Part 1 provides general information on coaching, including the need for coaching and the goals of coaching. Part 2 describes critical coaching practices that are linked to improvements in teacher practice and learner outcomes. As these practices are most associated with such improvements, they are the recommended practices that should be central to the every-day routine of coaches working in general education or special education settings, as well in environments (e.g., homes, schools, childcare centers) with learners of all ages. Appendix A contains information about various coaching models commonly cited in research and applied in the field (e.g., literacy coaching, behavior coaching, math coaching). This brief is intended to be used in conjunction with the tool entitled "Implementation Guide for Coaching." Research from Implementation Science suggests that how a program, practice, or innovation is put into place impacts the degree to which we can expect that innovation to achieve its intended goals (Fixsen, Naoom, Blase, Friedman, & Wallace, 2005; Greenhalgh, Macfarlane, Bate, Kyriakidou, 2004). Similarly, it is important to attend to how the innovation is implemented. Drawing upon principles of Implementation Science, the guide outlines key areas that should be considered and action steps that should be taken when using coaching as a pathway toward improving teacher practice and learner outcomes.

Understanding the acid-base behavior of silica surfaces is critical for many nanoscience and bio-nano interface applications. Silanol groups (SiOH) on silica surfaces exhibit two acidity constants--one as acidic as vinegar--but their structural basis remains controversial. The atomic details of the more acidic silanol site govern not just the overall surface charge density at near neutral solution pH, but also how ions and bio-molecules interacts with and bind to silica immersed in water. Using initio molecular dynamics simulations and multiple representative crystalline silica surfaces, we determine the deprotonation free energies of silanol groups with different structural motifs. We show that previously proposed motifs related to chemical connectivity or inter-silanol hydrogen bonds do not yield high acidity. Instead, a plausible candiate for pKa=4.5 silanol groups may be found in locally strained or defected regions with sparse silanol coverage. In the process, irreversible ring-opening reactions of strained silica trimer rings in contact with liquid water are observed.

Book from Project Gutenberg: How To Behave: A Pocket Manual Of Republican Etiquette, And Guide To Correct Personal Habits Embracing An Exposition Of The Principles Of Good Manners; Useful Hints On The Care Of The Person, Eating, Drinking, Exercise, Habits, Dress, Self-Culture, And Behavior At Home; The Etiquette Of Salutations, Introductions, Receptions, Visits, Dinners, Evening Parties, Conversation, Letters, Presents, Weddings, Funerals, The Street, The Church, Places Of Amusement, Traveling, Etc., With Illustrative Anecdotes, a Chapter on Love and Courtship, and Rules of Order for Debating Societies Library of Congress Classification: BJ

Principles And Applications Of Domestic Animal Behavior

This document contains reports on: (1) Energy of explosives, (2) Thermal decomposition of explosives, (3) Measurement of detonation properties, (4) Elementary theory of the plane detonation wave, (5) Application of theory to condensed explosives, (6) Structure of the plane detonation wave: finite reaction zone, (7) Detonation waves of cylindrical and spherical symmetry, (8) Thermal explosion, (9) Initiation of detonation by shock waves, (10) Initiation and growth of detonation from impact, friction, and thermal sources, (11) Shock waves from explosive charges, and (12) Computer programs for explosive calculations.

Formation Gibbs free energy of point defects and oxygen clusters in uranium dioxide at high-pressure high-temperature conditions are calculated from first principles, using the LSDA+U approach for the electronic structure and the Debye model for the lattice vibrations. The phonon contribution on Frenkel pairs is found to be notable, whereas it is negligible for the Schottky defect. Hydrostatic compression changes the formation energies drastically, making defect concentrations depend more sensitively on pressure. Calculations show that, if no oxygen clusters are considered, uranium vacancy becomes predominant in overstoichiometric UO2 with the aid of the contribution from lattice vibrations, while compression favors oxygen defects and suppresses uranium vacancy greatly. At ambient pressure, however, the experimental observation of predominant oxygen defects in this regime can be reproduced only in a form of cuboctahedral clusters, underlining the importance of defect clustering in UO2+x. Making use of the point defect model, an equation of state for non-stoichiometric oxides is established, which is then applied to describe the shock Hugoniot of UO2+x. Furthermore, the oxidization and compression behavior of uranium monoxide, triuranium octoxide, uranium trioxide, and a series of defective UO2 at zero Kelvin are investigated. The evolution of mechanical properties and electronic structures with an increase of the oxidation degree are analyzed, revealing the transition of the groundstate of uranium oxides from metallic to Mott insulator and then to charge-transfer insulator due to the interplay of strongly correlated effects of 5f orbitals and the shift of electrons from uranium to oxygen atoms.

Formation Gibbs free energy of point defects and oxygen clusters in uranium dioxide at high-pressure high-temperature conditions are calculated from first principles, using the LSDA+U approach for the electronic structure and the Debye model for the lattice vibrations. The phonon contribution on Frenkel pairs is found to be notable, whereas it is negligible for the Schottky defect. Hydrostatic compression changes the formation energies drastically, making defect concentrations depend more sensitively on pressure. Calculations show that, if no oxygen clusters are considered, uranium vacancy becomes predominant in overstoichiometric UO2 with the aid of the contribution from lattice vibrations, while compression favors oxygen defects and suppresses uranium vacancy greatly. At ambient pressure, however, the experimental observation of predominant oxygen defects in this regime can be reproduced only in a form of cuboctahedral clusters, underlining the importance of defect clustering in UO2+x. Making use of the point defect model, an equation of state for non-stoichiometric oxides is established, which is then applied to describe the shock Hugoniot of UO2+x. Furthermore, the oxidization and compression behavior of uranium monoxide, triuranium octoxide, uranium trioxide, and a series of defective UO2 at zero Kelvin are investigated. The evolution of mechanical properties and electronic structures with an increase of the oxidation degree are analyzed, revealing the transition of the groundstate of uranium oxides from metallic to Mott insulator and then to charge-transfer insulator due to the interplay of strongly correlated effects of 5f orbitals and the shift of electrons from uranium to oxygen atoms.

Formation Gibbs free energy of point defects and oxygen clusters in uranium dioxide at high-pressure high-temperature conditions are calculated from first principles, using the LSDA+U approach for the electronic structure and the Debye model for the lattice vibrations. The phonon contribution on Frenkel pairs is found to be notable, whereas it is negligible for the Schottky defect. Hydrostatic compression changes the formation energies drastically, making defect concentrations depend more sensitively on pressure. Calculations show that, if no oxygen clusters are considered, uranium vacancy becomes predominant in overstoichiometric UO2 with the aid of the contribution from lattice vibrations, while compression favors oxygen defects and suppresses uranium vacancy greatly. At ambient pressure, however, the experimental observation of predominant oxygen defects in this regime can be reproduced only in a form of cuboctahedral clusters, underlining the importance of defect clustering in UO2+x. Making use of the point defect model, an equation of state for non-stoichiometric oxides is established, which is then applied to describe the shock Hugoniot of UO2+x. Furthermore, the oxidization and compression behavior of uranium monoxide, triuranium octoxide, uranium trioxide, and a series of defective UO2 at zero Kelvin are investigated. The evolution of mechanical properties and electronic structures with an increase of the oxidation degree are analyzed, revealing the transition of the groundstate of uranium oxides from metallic to Mott insulator and then to charge-transfer insulator due to the interplay of strongly correlated effects of 5f orbitals and the shift of electrons from uranium to oxygen atoms.

Bibliography: p. 513-530

Bibliography: p. 513-530

Bibliography: p. 513-530

The current study examined how teacher beliefs about the tenets of Catholic Social Teaching (CST)--dignity of the human person, seeking the common good, and preferential option for the poor and vulnerable--affected self-described responses to student behavior problems. In-depth interviews with seven secondary Catholic school teachers were analyzed using methods identified in grounded theory. Analyses reveal self-described responses towards behavior differed based on teacher beliefs about the student as an individual and within the context of the classroom. In particular, teacher congruence between beliefs and self-described responses to behavior was seen more in relation to the CST tenets--dignity of the human person and preferential option for the poor and vulnerable--and less in relation to the CST tenet seeking the common good. This congruence provided insight into teacher tolerance for student differences. A discussion on implications for practice concludes the article.

Includes bibliographical references

Includes bibliographical references

Includes bibliographies

The inconclusive results of the previous first-principles studies on the \S3 \ grain boundaries (GBs) in \CISe\ reveal the importance of employing a method that can correctly describe the electronic structure of this solar-cell material. We have employed hybrid functional calculations to study the \S3 (112) and \S3 (114) GBs in \CISe\ and \CGSe. The electronic structure changes introduced by the formation of GBs are threefold: creation of gap states, shift in band edges, and alteration of bandgap sizes. Gap states commonly behave as recombination centers, but the band alignment and the change in the bandgap size induced by GBs mitigate the destructive effect of these states in \CISe. That means, \S3 \ GBs are not detrimental for the carrier transport in devices based on \CISe. Conversely, these GBs are destructive for the carrier transport in \CGSe. The different behaviors of the \S3 \ GBs in CISe and CGSe might be considered by experimentalists to optimize the device fabrication to achieve high-performance solar cells.

The inconclusive results of the previous first-principles studies on the \S3 \ grain boundaries (GBs) in \CISe\ reveal the importance of employing a method that can correctly describe the electronic structure of this solar-cell material. We have employed hybrid functional calculations to study the \S3 (112) and \S3 (114) GBs in \CISe\ and \CGSe. The electronic structure changes introduced by the formation of GBs are threefold: creation of gap states, shift in band edges, and alteration of bandgap sizes. Gap states commonly behave as recombination centers, but the band alignment and the change in the bandgap size induced by GBs mitigate the destructive effect of these states in \CISe. That means, \S3 \ GBs are not detrimental for the carrier transport in devices based on \CISe. Conversely, these GBs are destructive for the carrier transport in \CGSe. The different behaviors of the \S3 \ GBs in CISe and CGSe might be considered by experimentalists to optimize the device fabrication to achieve high-performance solar cells.

Using an effective Hamiltonian parametrized from first principles, Monte Carlo simulations are performed in order to study the piezoelectric response of BaTiO3 in the ferroelectric tetragonal phase as a function of temperature. The effect of an electric field on the phase behavior is also illustrated by a simulation of the transformation of a rhombohedral domain into a tetragonal one under a strong field.

Using an effective Hamiltonian parametrized from first principles, Monte Carlo simulations are performed in order to study the piezoelectric response of BaTiO3 in the ferroelectric tetragonal phase as a function of temperature. The effect of an electric field on the phase behavior is also illustrated by a simulation of the transformation of a rhombohedral domain into a tetragonal one under a strong field.

Using an effective Hamiltonian parametrized from first principles, Monte Carlo simulations are performed in order to study the piezoelectric response of BaTiO3 in the ferroelectric tetragonal phase as a function of temperature. The effect of an electric field on the phase behavior is also illustrated by a simulation of the transformation of a rhombohedral domain into a tetragonal one under a strong field.

Using an effective Hamiltonian parametrized from first principles, Monte Carlo simulations are performed in order to study the piezoelectric response of BaTiO3 in the ferroelectric tetragonal phase as a function of temperature. The effect of an electric field on the phase behavior is also illustrated by a simulation of the transformation of a rhombohedral domain into a tetragonal one under a strong field.

Using an effective Hamiltonian parametrized from first principles, Monte Carlo simulations are performed in order to study the piezoelectric response of BaTiO3 in the ferroelectric tetragonal phase as a function of temperature. The effect of an electric field on the phase behavior is also illustrated by a simulation of the transformation of a rhombohedral domain into a tetragonal one under a strong field.

Using an effective Hamiltonian parametrized from first principles, Monte Carlo simulations are performed in order to study the piezoelectric response of BaTiO3 in the ferroelectric tetragonal phase as a function of temperature. The effect of an electric field on the phase behavior is also illustrated by a simulation of the transformation of a rhombohedral domain into a tetragonal one under a strong field.

Using an effective Hamiltonian parametrized from first principles, Monte Carlo simulations are performed in order to study the piezoelectric response of BaTiO3 in the ferroelectric tetragonal phase as a function of temperature. The effect of an electric field on the phase behavior is also illustrated by a simulation of the transformation of a rhombohedral domain into a tetragonal one under a strong field.

Using an effective Hamiltonian parametrized from first principles, Monte Carlo simulations are performed in order to study the piezoelectric response of BaTiO3 in the ferroelectric tetragonal phase as a function of temperature. The effect of an electric field on the phase behavior is also illustrated by a simulation of the transformation of a rhombohedral domain into a tetragonal one under a strong field.

Using an effective Hamiltonian parametrized from first principles, Monte Carlo simulations are performed in order to study the piezoelectric response of BaTiO3 in the ferroelectric tetragonal phase as a function of temperature. The effect of an electric field on the phase behavior is also illustrated by a simulation of the transformation of a rhombohedral domain into a tetragonal one under a strong field.

The approach to design of the control of dynamics of non-stationary object is considered. The synthesis of system is carried out on the basis of organization principles of complex systems. The algorithm of the control of a situation and development of the managing decisions is constructed with use of the structured of knowledge base and mathematical modeling methods on multiprocessor computing technology.

A systematic and detailed investigation of the finite-temperature behavior of small sodium clusters, Na_n, in the size range of n= 8 to 50 are carried out. The simulations are performed using density-functional molecular-dynamics with ultrasoft pseudopotentials. A number of thermodynamic indicators such as specific heat, caloric curve, root-mean-square bond length fluctuation, deviation energy, etc. are calculated for each of the clusters. Size dependence of these indicators reveals several interesting features. The smallest clusters with n= 8 and 10, do not show any signature of melting transition. With the increase in size, broad peak in the specific heat is developed, which alternately for larger clusters evolves into a sharper one, indicating a solidlike to liquidlike transition. The melting temperatures show irregular pattern similar to experimentally observed one for larger clusters [ M. Schmidt et al., Nature (London) 393, 238 (1998) ]. The present calculations also reveal a remarkable size-sensitive effect in the size range of n= 40 to 55. While Na_40 and Na_55 show well developed peaks in the specific heat curve, Na_50 cluster exhibits a rather broad peak, indicating a poorly-defined melting transition. Such a feature has been experimentally observed for gallium and aluminum clusters [ G. A. Breaux et al., J. Am. Chem. Soc. 126, 8628 (2004); G. A.Breaux et al., Phys. Rev. Lett. 94, 173401 (2005) ].

A systematic and detailed investigation of the finite-temperature behavior of small sodium clusters, Na_n, in the size range of n= 8 to 50 are carried out. The simulations are performed using density-functional molecular-dynamics with ultrasoft pseudopotentials. A number of thermodynamic indicators such as specific heat, caloric curve, root-mean-square bond length fluctuation, deviation energy, etc. are calculated for each of the clusters. Size dependence of these indicators reveals several interesting features. The smallest clusters with n= 8 and 10, do not show any signature of melting transition. With the increase in size, broad peak in the specific heat is developed, which alternately for larger clusters evolves into a sharper one, indicating a solidlike to liquidlike transition. The melting temperatures show irregular pattern similar to experimentally observed one for larger clusters [ M. Schmidt et al., Nature (London) 393, 238 (1998) ]. The present calculations also reveal a remarkable size-sensitive effect in the size range of n= 40 to 55. While Na_40 and Na_55 show well developed peaks in the specific heat curve, Na_50 cluster exhibits a rather broad peak, indicating a poorly-defined melting transition. Such a feature has been experimentally observed for gallium and aluminum clusters [ G. A. Breaux et al., J. Am. Chem. Soc. 126, 8628 (2004); G. A.Breaux et al., Phys. Rev. Lett. 94, 173401 (2005) ].