...How has density functional theory improved for chemical applications? Discussion of some of the recent developments [0] Table of Contents Introduction3 Roots of DFT…………………………………………………………………………………………………………………………………………….3 Modern DFT4 Modifications6 Basis Sets6 Finding the EXC energy6 Hybrid Functionals8 Double Hybrid10 Strengths of DFT10 Challenges for DFT11 Current research12 Conclusions15 Introduction It has become an accepted fact that computational chemistry has become the partner to experimental chemistry. This is because computational experiments supplement real world experimental data very well. There are many systems in which there is no possible way of getting data about them, and so we must turn to computational methods. One example of this is looking at transition states, which in the real world may only exist for fractions of a second, however with the help of computational methods; we are able to investigate them easier, cheaper and quicker. There are many methods for computational chemistry experiments, however in this paper we will be focusing on how density functional theories (DFT) has impacted the chemistry community. The review will show how DFT started as an alternative to Schrodinger wave function methods, with simulated homogeneous electron gases, and moved on to be non-local, including other short and long range potentials and also combining empirical data to improve on the functionals. How DFT has its strengths and weaknesses and...
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...specifically sociology and socio-cultural anthropology, functionalism also functional analysis, is a sociological philosophy that originally attempts to explain social institutions as collective means to fill individual biological needs. Later it came to focus on the ways social institutions fill social needs, especially social solidarity. Functionalism is associated with Emile Durkheim and more recently with Talcott Parsons (Marshall 1994: 190-1). Since functional analysis studies the contributions made by socio-cultural phenomena to the socio-cultural systems of which they are a part. Many functionalists argue that social institutions are functionally integrated to form a stable system and that a change in one institution will precipitate a change in other institutions; expressed by Durkheim and others as an organic analogy. Functionalism, originating as an alternative to historical explanations, was one of the first twentieth century anthropological theories, until it was superseded by structural-functional analysis or structural-functionalism. Structural-functionalism takes the view that society consists of parts (e.g. police, hospitals, schools, and farms), each of which have their own functions and work together to promote social stability. Structural-functionalism was the dominant perspective of cultural anthropologists and rural sociologists between World War II and the Vietnam War. Along with conflict theory and interactionism functionalism is one of the three major sociological...
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...The main reason I chose this case study is because with the use of the Structural-Functional approach, the author is objective on religion and does not demonize or romanticize it. The author of the article is determining the state of religion in Canada by using the Structural-Functional approach. This is evident by the use of quantitative found throughout the article. With the Structural-Functional approach, the author is conveying information from a macro level by providing statistics found in Canada and comparing said statistics. The author is relaying how religion affects individuals on a social level based on more of a philosophical end rather than a set of rules that govern society. An example would be how the author is generalizing how...
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...same way that the seasons influence our selection of clothing and activities. What is social structure? How do the structural-functional and social-conflict paradigms understand social structure differently? 14/7 Social structure is defined as any relatively stable pattern of social behavior. The structural-functional paradigm points to social structure promoting the operation of society as a whole, while the social-conflict paradigm points out how social patterns benefit some people but deprive others. Social structure is defined as any relatively stable pattern of social behavior. The structural-functional paradigm points to social structure promoting the operation of society as a whole, while the social-conflict paradigm points out how social patterns benefit some people but deprive others. How is reliability different from validity? Which term implies the other? 10/3.33 Reliability refers to consistency in measurement, while validity means precision in measuring exactly what one intends to measure. Validity implies reliability. How does inductive logical thought differ from deductive logical thought? How can a researcher benefit from using both kinds of thinking? 17 Inductive logical thought is reasoning that transforms specific observations into general theory. Deductive logical thought is reasoning that transforms general theory into specific hypotheses suitable for testing. The strengths of inductive logical thought lies in establishing probability...
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...and contrast the theories of Structuralism, which was structuralismdeveloped out of early attempts to establish psychology as a separate discipline from philosophyand biology, and Functionalism, which was developed by American psychologists in response tothe theory of Structuralism. Additionally, this discussion includes the contributions andrelevance of these theories to contemporary psychology. The theories of structuralism and functionalism (“America’s psychology”) were psychology’s first theoretical approaches. Both “structural” psychology and “functional” psychology were the “mind-children” of E. B. Titchener, a former graduate student of Wilhelm Wundt who had only been in the United States for six years when he wrote an article entitled “The Postulates of a Structural Psychology” which appeared in an 1898 issue of the journalPsychological Review (Goodwin, 2008). In the article, Titchener presented an approach he named “structural” psychology and contrasted it with what he called “functional psychology”, the psychology he saw being taught at American universities (Goodwin, 2008). Structural psychology, he postulated, was analogous to anatomy in that its purpose was to analyze thehuman mind and organize into its basic units or conscious elements (thoughts). Structuralism, or experimental psychology , used self-reflective introspection to explore the relationship between the mind’s immediate sensations, images, and feelings and its function. It examined the structural elements of...
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...and contrast the theories of Structuralism, which was structuralismdeveloped out of early attempts to establish psychology as a separate discipline from philosophyand biology, and Functionalism, which was developed by American psychologists in response tothe theory of Structuralism. Additionally, this discussion includes the contributions andrelevance of these theories to contemporary psychology. The theories of structuralism and functionalism (“America’s psychology”) were psychology’s first theoretical approaches. Both “structural” psychology and “functional” psychology were the “mind-children” of E. B. Titchener, a former graduate student of Wilhelm Wundt who had only been in the United States for six years when he wrote an article entitled “The Postulates of a Structural Psychology” which appeared in an 1898 issue of the journalPsychological Review (Goodwin, 2008). In the article, Titchener presented an approach he named “structural” psychology and contrasted it with what he called “functional psychology”, the psychology he saw being taught at American universities (Goodwin, 2008). Structural psychology, he postulated, was analogous to anatomy in that its purpose was to analyze thehuman mind and organize into its basic units or conscious elements (thoughts). Structuralism, or experimental psychology , used self-reflective introspection to explore the relationship between the mind’s immediate sensations, images, and feelings and its function. It examined the structural elements of...
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...Structural functional theory is when society is a complex system of interconnected and interrelated social structures each having a function and working together to promote social stability. One hundred million people shop at Wal-Mart every week. Wal-Mart is very convenient for people to shop at. Most people do not even have to shop at other stores because Wal-Mart has everything. It’s also convenient because it is right around the corner from a lot of customers houses; they don’t have to travel far to find a Wal-Mart store so they save gas. People already know that Wal-Mart has the lowest prices so they don’t have to search for stores with low prices. The items sold are good quality as well as cheap. What more could someone ask for. Wal-Mart is a world leader in logistics and promotes greater efficiency between its suppliers. Bob McAdam who is the Wal-Mart vice president states in the video, “We are raising the standard of living through lowering the cost of goods for people.” He is saying that Wal-Mart is good for Structural functional theory is when society is a complex system of interconnected and interrelated social structures each having a function and working together to promote social stability. One hundred million people shop at Wal-Mart every week. Wal-Mart is very convenient for people to shop at. Most people do not even have to shop at other stores because Wal-Mart has everything. It’s also convenient because it is right around the corner from a lot of customers houses;...
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...seeks to understand a functional relationship between the human brain and its function. In this assignment I will produce two contrasting theories within regards to the functional specialisation, I will accomplish this with study and analysis while debating which brain functions contest and develop by exploring specific key concepts of brain development such as contesting influences that the environment may have upon a maturing brain. Throughout this essay not only will I be discussing concepts of brain development but I will also briefly present the function of language and that it is reliant upon specific structures “Cortical” and whether a pre-specified “particular region” of the brain may have a role in supporting cognitive functions and finally in-turn by using evidence based research within relation to the pre-frontal cortex I will conclude this assignment. In order to explain specialisation of function development of the brain, I will now associate functional specialisation and structural differentiation. There are particular cognitive functions and specific cortical areas in a typical “adult” brain, yet a developing brain (Prior to maturity) demonstrates constant increasing differences in structure and the function of cells which directly affects functional capacity due to structural changes. Mareschal, D. et al(2006). Specialised functions and particular types of information are a result in cortical areas highly efficient of the structural differention processes...
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...Carpenter September 24, 2014 Theoretical Perspectives in Sociology Sociologist view society in three major theories: Structural Functionalism, Conflict Theory, and Symbolic Interactions. Each theory used allows us to understand the views of social life. Structural Functionalism: “ Functional Analysis, the central idea of functional analysis is that society is a whole unit, made up of interrelated parts that work together”(Henson 2015:17). Structural Functionalism is the idea that different parts of society work together like that of a body’s organs to create harmony. It’s seen on a macro level, looking at the big picture. Conflict Theory: “provides a third perspective on social life. Unlike the functionalist, who views society as a harmonious whole with its part working together, conflict theorists stress that society are of groups that are competing with one another for scarce resources. The surface might show cooperation, but scratch that surface and you will find a struggle for power”(Henson 2015:20). A Conflict theorist, see society as two classes, the proletariat (worker) and the bourgeoisie (owners). It’s like a sports arena one team and fans being the workers and the other team being the owners competing for the win. The higher class you are, the more power you have. Status is very important for power and so is being in a political party. This theory is also seen on a macro level. Symbolic Interaction: “is that of symbols (things) to which we attach meaning...
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...Walton, the creator of Wal-Mart said his formula was, “Buy cheap, sell for less than the other guy and make your profit on high volume and fast turnover.” Wal-Mart can be examined using both structural functional and social conflict theory. Structural functional theory is when society is a complex system of interconnected and interrelated social structures each having a function and working together to promote social stability. One hundred million people shop at Wal-Mart every week. Wal-Mart is very convenient for people to shop at. Most people do not even have to shop at other stores because Wal-Mart has everything. It’s also convenient because it is right around the corner from a lot of customers houses; they don’t have to travel far to find a Wal-Mart store so they save gas. People already know that Wal-Mart has the lowest prices so they don’t have to search for stores with low prices. The items sold are good quality as well as cheap. What more could someone ask for. Wal-Mart is a world leader in logistics and promotes greater efficiency between its suppliers. Bob McAdam who is the Wal-Mart vice president states in the video, “We are raising the standard of living through lowering the cost of goods for people.” He is saying that Wal-Mart is good for America. Social Conflict theory is when society is not integrated but actually full of unequal divisions. People are in constant competition over...
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...Organizations as Rational Systems Prepared by Anna Lin, 9041816 This paper introduces Rational System Perspectives in relations to four promin ent schools of organization theory; which are Taylor’s scientific management, Fayol’s general principles of management, Weber’s theory of bureaucracy and Simon’s discussion on administrative behavior. Rational System Perspectives There are two key elements characterizing rational systems: 1) Goal Specificity Specific goals support rational behavior in organizations by providing guideli nes on structural design, which leads to specify what tasks are to be performe d and how resources are to be allocated. 2) Formalization Formalization is an attempt to make behavior more predictable by standardizing and regulating. Formalization provides stable expectation, which is a precond ition to rationality. Selected schools The author related rational system perspectives to four schools of organizatio nal theories. Taylor’s Scientific Management (1911) Taylor Scientifically analyzed tasks performed by individual workers and disco vered the best procedure that would produce the maximum output with the minimu m input of resources. His attempts (to rationalize labor at level of the indiv idual worker )led to changes in the entire structure of work arrangement. Ther efore, efficiency improved. His four principles includes: 1) Develop a science for each element of an individual’s work. 2) Scientifically select and train...
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...ounding A History of Anthropology: Chapter 3 – Four Founding Fathers Introduction: End 19th century: cultural globalisation, cultural imperialism, colonialism → evolutionist theories give a legitimation for ‘superior western culture’ Authoritarian, conformist, evolutionist Begin 20th century: Modernity/modernism: ambivalent view on truth, morality and progress More liberal and tolerant thought (cfr. 18th century - Enlightenment) WW I: 4 founding fathers [in what follows ‘4ff’] of anthropology: Franz BOAS (USA) Bronislaw MALINOWSKI (Britain) Alfred RADCLIFFE-BROWN (Britain) Marcel MAUSS (France) → caused modern, largely non-evolutionist revolution in respectively American, British and French anthropological thinking. German tradition remains: diffusionism → 4ff no shared programme, significant methodological & theoretical differences → evolutionism had failed, but evolutionists (Morgan, Tylor) established basic parameters of anthropological discipline Boas and historical particularism: • Influence from German diffusionism (critical to evolutionism) • Development of theory = sufficient empirical grounding → collect and systematize detailed data on particular cultures → theoretical generalisations (but with great care) • Four-field-approach: linguistics, physical anthropology, archaeology, cultural anthropology (↔ France, Britain: not specialized, but generalistic...
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...Gender Identity Every sexual thought, attraction,preference, development, feeling, memory, fantasy, and choice stem from complex brain activity. A complex genetic code determines body type; but that type does not always dictate sexual identity. Sexual identity is an even more complex development that encompasses hormone levels, social learning, individual perception, and attraction. Humans are born genetically male or female; but that does not necessarily control which sexual identity the individual will discover. Planned Parenthood (2012) defines gender identity as how a person feels about and expresses his or her gender; despite genetic or natural gender assignment. Some humans are genetically male or female and identify with the traditional gender roles; but others may find that the traditional cultural norms do not match their feelings or thoughts. Sexual identity is the sexual part of human expression that does not include ideas like sexual orientation, sexual preference, physical gender, or body type. If an individual considers his or her gender as female and is at ease with referring to his or her individual sexual characteristics in feminine terms, his or her gender identity is female. Gender identity has nothing to do with the physical characteristics of gender; but focuses on how the individual thinks (either masculine or feminine) and how he or she expresses those feelings. Ghosh (2012) explains gender identity as “self-identified, as a result of a combination...
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...Sociology Theory There are many theories people create and analyze on how we as a society would become obsolete. If we lived in a perfect world, there would probably be one solution or sociological theory that could solve all our problems. With all of the sociological theories created over centuries, I believe that the three main theories, structural functionalism, the conflict theory, and symbolic interactionism, are all important attributes to what make us successful as individuals and society, play an important part in what makes us fail and all consist in the United States today. The structural functionalism approach is a framework for all parts of society to work and function together. This theory points to social structure, which gives our lives shape in families, workplace, classroom, community, etc., and is the pattern of our social behavior. As one pioneer of this approach, Herbert Spencer, began to explain in more detail how social structure works was by using an example of the human body. He argued his point by stating muscles, bones, and organs in our body work interdependently to help the entire body to survive. He compared this to social structure by exclaiming that just like the functions of our organs, bones and muscles help the body to survive, social structures work together to preserve society. How one can say how this theory is beneficial today is by the way we control our actions with our decision making. If we do work together as a whole in governmental...
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...Family Counseling Approach: Structural Model Jennifer Tankard Liberty University Abstract Structural family therapist takes an approach to therapy that seeks to help the entire family rather than looking at the family member that has a presenting problem. Healthy families have a healthy balance within the family subset when clearly defined roles are present. Structural family therapy was developed by Salvador Minuchin and a team of researchers from New York. The techniques of the theory are centered on creating a healthy relationship among family members. Structural family therapist looks at creating a healthy partnership with each member of the family to help the family find a solution to their problem. Structural family therapy can be integrated with a biblical worldview. Counseling from a Christian perspective will help families understand God’s design for the family, and understand the role of each member as stated in scripture. Christian counselors using an integrative approach to structural therapy will be able to help families see the biblical roles that God has set for the husband/father, wife/mother and the children/siblings to develop a functional family. Keywords: Theory, intervention, psychosomatic, integration, structural therapy, dysfunction, family. Part I Introduction Everyone has a family. Each family is different in how the system functions. A family is defined in many different ways. Some consist of the traditional definition of father, mother...
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