Monte Carlo simulations of ferroelectric crystal growth and molecular electronic structure of atoms and molecules

In this thesis, we explore two stochastic techniques to study properties of materials in realistic systems. Specifically, the kinetic Monte Carlo (KMC) method is utilized to study the crystal growth process of ferroelectric materials and the quantum Monte Carlo (QMC) approach is used to investigate the ground state properties of atoms and molecules.;In the growth simulations, we study the growth rates and chemical ordering of ferroelectric alloys using an electrostatic model with long-range Coulomb interactions. Crystal growth is characterized by thermodynamic processes involving adsorption and evaporation, with solid-on-solid restrictions and excluding diffusion. A KMC algorithm is formulated to simulate this model efficiently in the presence of long-range interactions. The growth process is simulated as a function of temperature, chemical composition, and substrate orientation. We carried out the simulations on two heterovalent binaries, those of the NaCl and the Ba(Mg1/3Nb2/3))O3(BMN) structures. Compared to the simple rocksalt ordered structures, ordered BMN grows only at very low temperatures and only under finely tuned conditions. For materials with tetravalent compositions, such as (1-x)Ba(Mg 1/3Nb2/3))O3 + x BaZrO3 (BMN-BZ), the model does not incorporate tetravalent ions at low-temperature, exhibiting a phase-separated ground state instead. at higher temperatures, tetravalent ions can be incorporated, but the resulting crystals show no chemical ordering in the absence of diffusive mechanisms.;In the second part of the thesis, we present results from an auxiliary field quantum Monte Carlo (AFQMC) study of ground state properties, in particular dissociation and ionization energy, of second-row atoms and molecules. The method projects the many-body ground state from a trial wavefunction by random walks in the space of Slater determinants. The Hubbard-Stratonovich transformation is employed to decouple the Coulomb interaction between electrons. A trial wave function is used in the approximation to control the phase problem . We also carry out Hartree-Fock (HF) and Density Functional Theory (DFT) calculations for comparison to AFQMC results and to serve as starting wavefunctions for our AFQMC calculations. Results of dissociation energy are in excellent agreement with experimental values. Ionization energy errors are somewhat larger than those of other methods. We conclude with a discussion of several possible sources of error as well as a direction for the improvement

Emergence of Sustainability Based Approaches in Healthcare: Expanding Research and Practice

The study explores the scope of sustainability practices in healthcare by systematically examining studies conducted on healthcare related issues within the context of sustainability. The review is focused on three main conceptual aspects – dimensions of sustainability practices in healthcare, drivers of sustainable practices within the industry and strategies to implement sustainability effectively in healthcare. Relevant literature on sustainability in healthcare is referred to address the developed research question. Based on the identified expanding dimensions of sustainability research and practices, future research insights are proposed as conceptual models that reflect the scope of sustainability practices in healthcare. This could enhance understanding of the literature and stimulate researchers to expand the research of sustainability in healthcare in a more widespread and holistic perspective as to ensure service excellence formation for business sustainability. The implications of the study are threefold. Firstly it provides researchers and practitioners interested in healthcare literature an overview of how the concept of sustainability has evolved over time in the healthcare sector. Secondly, the paper highlights the driving forces for sustainability implementation in healthcare and strategies to continuously enhancement the sustainability implementation in healthcare

Worship of the Forest Goddess in the Life of Irulas- Study

A relentless mixture of socially conscious human ethnic groups is spreading across human circles. The number of human hybrid groups has increased over the past thousand years as a result of the hybrid system, which began in the Pre-Paleolithic and became more and more widespread. It is clear that Kumari Kandam (a mythical continent believed to have been lost with an ancient Tamil civilization) is the land where a single organism multiplied into various beings and developed into human beings, and that the upright ape that emerged from that land was the beginning of the development of the human race. It can also be well understood that the Dravidian race is the hallmark of that early development of the race. In that order, the Tamil tribal tribes are the Irulas. The Coimbatore district has a large population of tribal people. These illiterate people belong to a generation that lived for about a thousand years. In the social life of the tribal people, from the time of the beginning of religious worship to the present day, the worship of the Goddess of the Forest occupies a special place. The purpose of this article is to examine those methods of worship

BIODEGRADATION OF TANNERY EFFLUENT AND ITS IMPACT ON SEED GERMINATION OF ORYZA SATIVA

Environmental pollution, especially of water bodies, is one of the major problems and it is increased day by day. The contamination of environment with various toxic metals is a serious threat for ecosystem and human health. Industrial effluents may contain toxic metals, harmful volatile compounds and several organic and inorganic compounds such as chromium, cadmium, mercury, arsenic and lead which are directly or indirectly discharged into the environment without adequate treatment. However, tannery industries are the major source of chromium contamination into the environment. Tanneries are typically characterized as pollution intensive industrial complexes which generate widely varying, high-strength wastewaters. The discharge of these toxic effluents has been a major loss from the ecological, social and economic perspective. There are many conventional physiochemical methods available for the removal of heavy metals from the tannery effluents that are highly expensive and require skilled techniques. However, microbial reduction of toxic chromium to non-toxic chromium by chromium resistance microorganism is the most pragmatic approach that offers an economical as well as eco-friendly process. Hence, this study examines the biodegradation of tannery effluent and its impacts on the germination of Oryza sativa seeds

A Theoretical Review on Organizational Information Systems for Analysing Spatial Issues: A Perspective of Modern Business

Organizational Information Systems (OIS) is established purposely to support an organization in managerial and routine works, as well as important to decision making process. Theoretically, there are sixth types of OIS, common identified as Executive Information System (EIS), Management Information System (MIS), Decision Support System (DSS), Knowledge Information System (KWS), Office Automation System (OAS) and Transaction Information System (TPS). Some of organization has developed OIS for achieved their strategic advantages where final aimed to sustain the performance of organisation. However, there are questions arises about OIS uses in analyzing a spatial issue which is refers to geographical locations. The objective of this paper is to overview the fundamental concept, capability and constrains of every types of OIS with specific reference to spatial issues. Spatial issues is refers to concurrent and real-time based issues that arisen from external environment where can affect directly on organization performance. This literature review is driven from business perspective where OIS capability and ability of handle spatial issues will discuss. In general, this study found that all most OIS have limited capability to handle and manage spatial issues. Although DSS can support decision making for execute specific decision related to spatial issues, however DSS still lacks  on visualized spatial issues geographically, as well as spatial issues tied to geographical location. This paper is suggest to developed Geographical Information System (GIS) as one of OIS for discover all kind of spatial issues

The Relationship between Co-Creation Value and Facebook Shopping

This study aims to examine the factors that contribute Facebook shopping. As a conceptual paper, this research explores the prime factors of online shopping by evaluating co-creation value as a predictor which might influence on customer\u27s intention in Facebook shopping. This study covers a quantitative research. All of the respondents were recruited on a voluntary basis. The population will be used in this research is the Internet users in Malaysia. The target respondents of this study are the consumers who have experience in online shopping in Facebook. In this research, the lowest respondents from the individual Internet users are not predicted to be less than 400. The data collection will be carried out via email questionnaire. Multiple regression analysis will be employed to elucidate the relationship between the variables to obtain an equation that represents the best prediction of dependent variable from the independent variable. Considering the nature of the study, the complexity of the research model and the relatively small sample size, Partial Least Squares (PLS) are selected as the statistical tool to analyse the quantitative data. Using the Theory of Reasoned Action (TRA), the finding of the study expects to contribute to the practitioners in the e-marketing sector with valuable insights on the important of co-creation value in stimulating their intention in buying online via social networking as Facebook

A Study on Financial-Accounting Methods for Prospecting the Lifetime Value of Hypermarket Business: A Critical Used of Geospatial Method

Recently, the hypermarket profitability is an important issue for the world wide retailing industry with vast literature was found on its definitions, measurements, and models of studied. In general, majority of related work showed that various methodologies and models have been applied to evaluate the profitability of hypermarket, where more dominants on financial and accounting methods. Specifically, estimate the hypermarket profitability are always dominating by financial and accounting methods and approaches with finale attention on maximizing the customer lifetime value (CLV). In fact, most of traditional measurement have been used are interest rate, chuck rate, lease, as well as income and consumptions of consumers. However, a little attention has been given to using others variables, as well as spatial based measurement although it has big potential to contributes on prospecting the profitability of hypermarket. In addition, continuously, financial or accounting variables has been improved and reused in different ways where the method itself in overall is still remains as before. The objective of this paper is to overview the weakness of financial and accounting methods with focused on theoretical and applications issues of estimating hypermarket profitability. Secondly, this paper is aimed to suggest geospatial method as alternative ways for bridged the gap of existing works regarding the estimations of hypermarket lifetime value. By using geospatial variables as well as spatial method, this work will contributes on establish new ways of estimated the CLV of the hypermarket where spatial platform is function to visualized the real situations of financial and accounting information as well as it emerge in the real marketplaces. In future, the use of geospatial method will be brings new hope on better understanding on CLV especially how CLV can estimated by both financial-accounting and spatial variables