Advances in Density Functional Theory

Advances in Density Functional Theory
Author:
Publisher: Academic Press
Total Pages: 417
Release: 1998-10-27
Genre: Science
ISBN: 0080582583

Quantum mechanics can describe the detailed structure and behavior of matter, from electrons, atoms, and molecules, to the whole universe. It is one of the fields of knowledge that yield extraordinary precessions, limited only by the computational resources available. Among these methods is density functional theory (DFT), which permits one to solve the equations of quantum mechanics more efficiently than with any related method.The present volume represents the most comprehensive summary currently available in density functional theory and its applications in chemistry from atomic physics to molecular dynamics. DFT is currently being used by more than fifty percent of computational chemists.

Density Functional Theory

Density Functional Theory
Author: Eberhard Engel
Publisher: Springer Science & Business Media
Total Pages: 543
Release: 2011-02-14
Genre: Science
ISBN: 3642140904

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.

Recent Advances in Density Functional Methods

Recent Advances in Density Functional Methods
Author: Delano Pun Chong
Publisher: World Scientific
Total Pages: 344
Release: 1995
Genre: Mathematics
ISBN: 9789810231606

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.

Recent Developments and Applications of Modern Density Functional Theory

Recent Developments and Applications of Modern Density Functional Theory
Author: Jorge M. Seminario
Publisher: Elsevier
Total Pages: 863
Release: 1996-11-18
Genre: Science
ISBN: 0080540392

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.

Recent Progress in Orbital-free Density Functional Theory

Recent Progress in Orbital-free Density Functional Theory
Author: Tomasz A. Wesolowski
Publisher: World Scientific
Total Pages: 464
Release: 2013
Genre: Mathematics
ISBN: 9814436739

This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research.

Materials Modelling Using Density Functional Theory

Materials Modelling Using Density Functional Theory
Author: Feliciano Giustino
Publisher: Oxford University Press, USA
Total Pages: 303
Release: 2014
Genre: Mathematics
ISBN: 0199662444

The book explains the fundamental ideas of density functional theory, and how this theory can be used as a powerful method for explaining and even predicting the properties of materials with stunning accuracy.

Modern Density Functional Theory: A Tool For Chemistry

Modern Density Functional Theory: A Tool For Chemistry
Author: P. Politzer
Publisher: Elsevier
Total Pages: 419
Release: 1995-01-27
Genre: Science
ISBN: 0080536700

Density Functional Theory (DFT) is currently receiving a great deal of attention as chemists come to realize its important role as a tool for chemistry. This book covers the theoretical principles of DFT, and details its application to several contemporary problems. All current techniques are covered, many are critically assessed, and some proposals for the future are reviewed. The book demonstrates that DFT is a practical solution to the problems standard ab initio methods have with chemical accuracy. The book is aimed at both the theoretical chemist and the experimentalist who want to relate their experiments to the governing theory. It will prove a useful and enduring reference work.

Recent Advances in Density Functional Methods

Recent Advances in Density Functional Methods
Author: Delano Pun Chong
Publisher: World Scientific
Total Pages: 436
Release: 1995
Genre: Science
ISBN: 9789810224424

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 volume contains ten contributions from active workers in DFT, covering topics from basic principles to methodology to applications. In the Foreword, Prof Walter Kohn gives his perspective on the recent advances in DFT. Because DFT is being developed in so many different directions, no single volume can provide a complete review of DFT. However, this volume will help both beginners and experimentalists to read the growing DFT literature more easily.

Density Functional Theory

Density Functional Theory
Author: Reiner M. Dreizler
Publisher: Springer Science & Business Media
Total Pages: 312
Release: 2012-12-06
Genre: Science
ISBN: 3642861059

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.

A Primer in Density Functional Theory

A Primer in Density Functional Theory
Author: Carlos Fiolhais
Publisher: Springer
Total Pages: 290
Release: 2008-01-11
Genre: Science
ISBN: 3540370722

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.