Download or read book Towards a Better Exchange correlation Functional written by Claudia Filippi and published by . This book was released on 1996 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Towards a Density Functional Theory Exchange correlation Functional for written by and published by . This book was released on 2015 with total page 53 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Towards a Density Functional Theory Exchange Correlation Functional for F electron Elements and Compounds written by and published by . This book was released on 2015 with total page 44 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Towards a Non local Density Functional Description of Exchange and Correlation written by Philip Peter Rushton and published by . This book was released on 2002 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Subsystem Functionals in Density Functional Theory written by and published by . This book was released on 2002 with total page 40 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Improvement of the Exchange correlation Functional in Density Functional Theory written by Qin Wu and published by . This book was released on 2004 with total page 246 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Towards a Density Functional Theory Exchange Correlation Functional Able to Describe Localization delocalization written by and published by . This book was released on 2013 with total page 32 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Recent Developments and Applications of Modern Density Functional Theory written by Jorge M. Seminario and published by Elsevier. This book was released on 1996-11-18 with total page 863 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials. The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this.
Download or read book A New Generation Density Functional written by Igor Ying Zhang and published by Springer Science & Business Media. This book was released on 2013-11-19 with total page 115 pages. Available in PDF, EPUB and Kindle. Book excerpt: A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of main group molecules. In this book, the authors present the doubly hybrid density functionals (DHDFs), which dramatically improve the accuracy for predictions of critical properties by including the role of the virtual (unoccupied) orbitals. The authors not only discuss the theoretical bases of three classes of DHDFs but also demonstrate their performance using some well-established benchmarking data sets.
Download or read book Approaches to the Exchange correlation Problem in Density functional Theory written by Patrick Jemmer and published by . This book was released on 1996 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Exchange correlation Potentials for Molecules in Density Functional Theory written by Victoria Elizabeth Ingamells and published by . This book was released on 1997 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Recent Advances In Density Functional Methods Part Ii written by Delano Pun Chong and published by World Scientific. This book was released on 1997-05-14 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT.This Part II expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part I in 1995), while others extend the applications to wider range of molecules and their environments. Together, this and other recent review volumes on DFT show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should hopefully stimulate frutiful developments in formal theory, better exchange-correlation functionals, and linear scaling methodology.
Download or read book Quantum Chemistry in the Age of Machine Learning written by Pavlo O. Dral and published by Elsevier. This book was released on 2022-09-16 with total page 702 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field. Compiles advances of machine learning in quantum chemistry across different areas into a single resource Provides insights into the underlying concepts of machine learning techniques that are relevant to quantum chemistry Describes, in detail, the current state-of-the-art machine learning-based methods in quantum chemistry
Download or read book Neural Network Based Exchange Correlation Functional written by Xiaobo Li and published by Open Dissertation Press. This book was released on 2017-01-27 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: This dissertation, "Neural Network Based Exchange-correlation Functional" by Xiaobo, Li, 李曉博, was obtained from The University of Hong Kong (Pokfulam, Hong Kong) and is being sold pursuant to Creative Commons: Attribution 3.0 Hong Kong License. The content of this dissertation has not been altered in any way. We have altered the formatting in order to facilitate the ease of printing and reading of the dissertation. All rights not granted by the above license are retained by the author. Abstract: Abstract of thesis entitled NEURAL NETWORK BASED EXCHANGE-CORRELATION FUNCTIONAL submitted by Li Xiaobo for the degree of Master of Philosophy at The University of Hong Kong in August 2007 Different from the existing ways of designing exchange-correlation functional, a new methodology which is based on neural network (NN) is developed to asymptotically approach the exact exchange-correlation functional. The new methodology distinguishes itself as a statistical approach. As a powerful statistical tool, NN is applied in our new methodology to discover the statistical regularity for the exchange-correlation functional among reliable experimental data. Following the methodology, a new functional denoted as DFT-NN-SCF was developed in the present work which improves B3LYP calculation results for G2 set (312 systems) by more than 1 kcal (RMS). For the training set (240 systems), the RMS was reduced from 5.5 kcal/mol to 4.4 kcal/mol; for the test set (72 systems), the RMS was reduced from 4.9 kcal/mol to 3.7 kcal/mol. SCF calculations were carried out with the corresponding modified Kohn-Sham potential and further improvements were observed. Especially for heat of formation, the RMS was reduced from 3.1 kcal/mol (NN) to 2.8 kcal/mol (DFT-NN-SCF) for the 36 test systems in the test set. For total atomic energy of hydrogen to neon, the RMS was reduced from 0.013 Hartree (B3LYP) to 0.0045 Hartree (NN), and to 0.003 Hartree (DFT-NN-SCF). Considering the small number of free parameters we used in the model, we believe that the proposed methodology may lead to the chemical accuracy for first-principles calculations. DOI: 10.5353/th_b3955899 Subjects: Mathematical statistics Neural networks (Computer science)
Download or read book A Primer in Density Functional Theory written by Carlos Fiolhais and published by Springer. This book was released on 2008-01-11 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied to compute properties of atoms and simple molecules, DFT has quickly become a work horse for more complex applications in the chemical and materials sciences. The present set of lectures, spanning the whole range from basic principles to relativistic and time-dependent extensions of the theory, is the ideal introduction for graduate students or nonspecialist researchers wishing to familiarize themselves with both the basic and most advanced techniques in this field.
Download or read book Density Functional Theory written by Reiner M. Dreizler and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory is a rapidly developing branch of many-particle physics that has found applications in atomic, molecular, solid-state and nuclear physics. This book describes the conceptual framework of density functional theory and discusses in detail the derivation of explicit functionals from first principles as well as their application to Coulomb systems. Both non-relativistic and relativistic systems are treated. The connection of density functional theory with other many-body methods is highlighted. The presentation is self-contained; the book is, thus, well suited for a graduate course on density functional theory.
Download or read book Density Functional Theory written by Eberhard Engel and published by Springer Science & Business Media. This book was released on 2011-02-14 with total page 543 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory (DFT) has firmly established itself as the workhorse for atomic-level simulations of condensed phases, pure or composite materials and quantum chemical systems. This work offers a rigorous and detailed introduction to the foundations of this theory, up to and including such advanced topics as orbital-dependent functionals as well as both time-dependent and relativistic DFT. Given the many ramifications of contemporary DFT, the text concentrates on the self-contained presentation of the basics of the most widely used DFT variants: this implies a thorough discussion of the corresponding existence theorems and effective single particle equations, as well as of key approximations utilized in implementations. The formal results are complemented by selected quantitative results, which primarily aim at illustrating the strengths and weaknesses of particular approaches or functionals. The structure and content of this book allow a tutorial and modular self-study approach: the reader will find that all concepts of many-body theory which are indispensable for the discussion of DFT - such as the single-particle Green's function or response functions - are introduced step by step, along with the actual DFT material. The same applies to basic notions of solid state theory, such as the Fermi surface of inhomogeneous, interacting systems. In fact, even the language of second quantization is introduced systematically in an Appendix for readers without formal training in many-body theory.
