Computational Quantum Mechanics For Materials Engineers

This is the only book to cover the most recent developments in applied quantum theory and their use in modeling materials properties. It describes new approaches to modeling disordered alloys and focuses on those approaches that combine the most efficient quantum-level theories of random alloys with the most sophisticated numerical techniques. In doing so, it establishes a theoretical insight into the electronic structure of complex materials such as stainless steels, Hume-Rothery alloys and silicates.

If you need a book that relates the core principles of quantum mechanics to modern applications in engineering, physics, and nanotechnology, this is it. Students will appreciate the book's applied emphasis, which illustrates theoretical concepts with examples of nanostructured materials, optics, and semiconductor devices. The many worked examples and more than 160 homework problems help students to problem solve and to practise applications of theory. Without assuming a prior knowledge of high-level physics or classical mechanics, the text introduces Schrödinger's equation, operators, and approximation methods. Systems, including the hydrogen atom and crystalline materials, are analyzed in detail. More advanced subjects, such as density matrices, quantum optics, and quantum information, are also covered. Practical applications and algorithms for the computational analysis of simple structures make this an ideal introduction to quantum mechanics for students of engineering, physics, nanotechnology, and other disciplines. Additional resources available from www.cambridge.org/9780521897839.

For upper-level undergraduates and graduate students: an introduction to the fundamentals of quantum mechanics, emphasizing aspects essential to an understanding of solid-state theory. Numerous problems (and selected answers), projects, exercises.

An accessible overview of the concepts and tools essential to the physics of materials, with applications, exercises, and color figures.

There has been growing interest in the model of semiconductor lasers with non-Markovian relaxation. Introducing senior and graduate students and research scientists to quantum mechanics concepts, which are becoming an essential tool in modern engineering, Engineering Quantum Mechanics develops a non-Markovian model for the optical gain of semiconductor, taking into account the rigorous electronic band-structure and the non-Markovian relaxation using the quantum statistical reduced-density operator formalism. Example programs based on Fortran 77 are provided for band-structures of zinc-blende and wurtzite quantum wells.

This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.

Der Autor dieses Lehrbuchs ist seit über 25 Jahren Dozent für Quantenmechanik in den Fachrichtungen Elektrotechnik und Informatik. Das Fachbuch ist wissenschaftlich fundiert und gut geschrieben, überzeugt durch eine ausgewogene Darstellung notwendiger formaler Mathematik und Text. Die Einführung fasst die Grundkonzepte der klassischen Physik zusammen und stellt einiger ihrer Versäumnisse heraus, die sich aus Phänomenen in Verbindung mit der Lichttechnik ergeben. Diese werden in den darauffolgenden drei Kapiteln ausführlich analysiert. Kapitel 5 geht über das Dualitätsprinzip hinaus und erläutert die Partikelkonzepte der Quantenmechanik sowie deren Folgen für die Elektrotechnik. In den Kapiteln 6 bis 8 werden die mathematischen Grundkonstruktionen beschrieben, mit denen sich der Zustand von Partikeln und deren Eigenschaften ableiten und vorhersagen lassen. Die beiden weiteren Kapitel zeigen zwei Beispiele hierfür mit Anwendungen von LEDs, Infrarotdetektoren, Quantenkaskadenlasern, Zener-Dioden und Flash-Speichern. In den letzten Kapiteln werden die Folgen der Quantenmechanik für die chemischen Eigenschaften von Atomen und anderen, aus vielen Elektronen bestehenden Systemen erörtert, abgerundet durch einen kurzen Einblick in die möglichen Hardwarekomponenten für die Quanteninformationsverarbeitung. Zu den vielfältigen didaktischen Merkmalen gehören auch Lernziele, Kapitelzusammenfassungen, Fragen zur Selbstüberprüfung sowie Problemlösungen. In den beiden Anhängen sind die notwendigen Kenntnisse der klassischen Physik und Mathematik zusammengefasst.

This widely anticipated book by a leading expert in the field, is designed to meet the changing quantum mechanics needs of general and applied physicists involved in such areas as solid state research, quantum electronics, materials science, etc. This book uses new and less abstract ways to present formal concepts. For electrical engineers in the semiconductor areas.

This introductory book is aimed at students of engineering and material science who want to learn the necessary toolboxes of practical quantum mechanics. The authors have made sure that all the calculations are complete, and they have avoided the usage of the familiar phrase, 'it can be easily shown' while being mathematically rigorous. Knowledge of the sophomore level introduction to ordinary differential equations is all that is needed. Well-designed and modern examples help the reader grasp and digest the concept before moving to the next one. The book offers a lucid exposition to the modern field of quantum computing and quantum gates, two-level systems, orbitals, spin, periodic solids, tunneling, and Fermi golden rule. The basics of electronic and optical properties of nanomaterials using the basics of quantum mechanics are presented without the reader getting lost in research articles with different notations and units.There are numerous examples in the book covering topics such as carbon nanotubes, graphene, superconducting qubits, principle of scanning tunneling microscopy, heterostructure based terahertz generation and negative differential resistance device, quantized LC circuit, Grover's search algorithm, phase kickback, quantum dots, well, nanowires, quantum of conductance, ballistic conductor, spin-orbit coupling, and spin transistor. Authors use analogies based on familiar engineering concepts wherever possible to broaden the view of the reader. The philosophy behind the book is teaching by showing how it is done and using 'pictures' which is worth 1000 words.

The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computational quantum chemistry is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry. This stand-alone work presents the cutting edge of research in computational quantum mechanics. Supplemented with more than 150 illustrations, it provides evaluations of a broad range of methods, including: * Quantum Monte Carlo methods in chemistry * Monte Carlo methods for real-time path integration * The Redfield equation in condensed-phase quantum dynamics * Path-integral centroid methods in quantum statistical mechanics and dynamics * Multiconfigurational perturbation theory-applications in electronic spectroscopy * Electronic structure calculations for molecules containing transition metals * And more Contributors to New Methods in Computational Quantum Mechanics KERSTIN ANDERSSON, Department of Theoretical Chemistry, Chemical Center, Sweden DAVID M. CEPERLEY, National Center for Supercomputing Applications and Department of Physics, University of Illinois at Urbana-Champaign, Illinois MICHAEL A. COLLINS, Research School of Chemistry, Australian National University, Canberra, Australia REINHOLD EGGER, Fakultät für Physik, Universität Freiburg, Freiburg, Germany ANTHONY K. FELTS, Department of Chemistry, Columbia University, New York RICHARD A. FRIESNER, Department of Chemistry, Columbia University, New York MARKUS P. FÜLSCHER, Department of Theoretical Chemistry, Chemical Center, Sweden K. M. HO, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa C. H. MAK, Department of Chemistry, University of Southern California, Los Angeles, California PER-ÅKE Malmqvist, Department of Theoretical Chemistry, Chemical Center, Sweden MANUELA MERCHán, Departamento de Química Física, Universitat de Valéncia, Spain LUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, Illinois STEFANO OSS, Dipartimento di Fisica, Università di Trento and Istituto Nazionale di Fisica della Materia, Unità di Trento, Italy KRISTINE PIERLOOT, Department of Chemistry, University of Leuven, Belgium W. THOMAS POLLARD, Department of Chemistry, Columbia University, New York BJÖRN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden LUIS SERRANO-ANDRÉS, Department of Theoretical Chemistry, Chemical Center, Sweden PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden WALTER THIEL, Institut für Organische Chemie, Universität Zürich, Zürich, Switzerland GREGORY A. VOTH, Department of Chemistry, University of Pennsylvania, Pennsylvania C. Z. Wang, Ames Laboratory and Department of Physi