Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

The goal of this Volume ""Conceptual Foundations of Materials: A standard model for ground- and excited-state properties"" is to present the fundamentals of electronic structure theory that are central to the understanding and prediction of materials phenomena and properties. The emphasis is on foundations and concepts. The Sections are designed to offer a broad and comprehensive perspective of the field. They cover the basic aspects of modern electronic structure approaches and highlight their applications to the structural (ground state, vibrational, dynamic and thermodynamic, etc.) and ele

Electronic structure. --- Matter --- Electric properties. --- Atoms --- Dynamics --- Gravitation --- Physics --- Substance (Philosophy) --- Structure, Electronic --- Atomic structure --- Energy-band theory of solids

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becomin

Quantum chemistry. --- Electronic structure. --- Chimie quantique --- Structure électronique --- Relativistic quantum theory. --- Relativistic quantum mechanics --- Quantum theory --- Special relativity (Physics) --- Chemistry, Quantum --- Chemistry, Physical and theoretical --- Excited state chemistry --- Structure, Electronic --- Atomic structure --- Energy-band theory of solids

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

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

Atomic physics --- Molecular physics --- Quantum chemistry --- fysicochemie --- Density functionals. --- Electronic structure. --- Quantum chemistry. --- Structure, Electronic --- Atomic structure --- Energy-band theory of solids --- Chemistry, Quantum --- Chemistry, Physical and theoretical --- Quantum theory --- Excited state chemistry --- Density functional methods --- Density functional theory --- Functional methods, Density --- Functionals, Density --- Functional analysis

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

materiaalonderzoek --- Materials sciences --- Solid state physics --- Materials --- Matériaux --- Periodicals. --- Périodiques --- Matériaux --- Science des matériaux --- Literaturbericht. --- Werkstoffkunde. --- Materials. --- Engineering --- Material Science and Metallurgy --- Civil Engineering --- General and Others --- Périodiques --- EBSCOASP-E EBSCOBSP-E EJCHIMI EPUB-ALPHA-A EPUB-PER-FT --- Industrial materials --- Engineering design --- Manufacturing processes --- Science des matériaux --- Electronic structure --- Electronics --- Density functional theory --- Molecular orbital --- Silica --- Magnetic properties --- Semiconductor materials --- Silicates --- Superconductors --- Heterogeneity --- Polymers --- Stress relaxation --- Properties