Quantum computers hold the promise of solving problems that would otherwise be intractable with conventional computers. Some prototypes of the simplest elements needed to build a quantum computer have already been implemented in the laboratory. The efforts now concentrate on combining these elements into scalable systems. In addition, alternative routes to creating large scale quantum computers are continuously being developed.

Quantum chemistry forms the basis of molecular modeling, a tool widely used to obtain important chemical information and visual images of molecular systems. Recent advances in computing have resulted in considerable developments in molecular modeling, and these developments have led to significant achievements in the design and synthesis of drugs and catalysts. This comprehensive text provides upper-level undergraduates and graduate students with an introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Written in a straightforward and accessible manner, this Handbook of Computational Quantum Chemistry encompasses such topics as the Hartree-Fock method; matrix SCF equations; the implementation of the closed-shell case; and an introduction to molecular integrals that extends to their implementation. Other topics and subtopics include open shells; population analysis; molecular symmetry and symmetry orbital transformations; linear multi-determinant methods; core potentials; time-dependent perturbations; density functional theory; and implementation of the Kohn-Sham equations. The text concludes with helpful suggestions for additional reading.

This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentationof approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity.

This book explores the way in which quantum theory has become central to our understanding of the behaviour of atoms and molecules and the way in which this underlies so many of the experimental measurements we make, how we interpret those experiments and the language which we use to describe our results. It attempts to provide an account of the quantum theory and some of its applications to chemistry. The subject matter develops as follows: Chapter 1 considers the place of theory in science, emphasising in particular the significance of hypotheses, postulates and laws; Chapter 2 gives an account, in approximately historical sequence, of the development of the quantum theory paying particular attention to the emerging experimental data and the new theoretical concepts developed for their interpretation; Chapters 3 and 4 describe some fundamental details of the theory with explanations and simple, chemically-relevant examples. Emphasis is laid on what we can and cannot know and comparisons with classical, macroscopic mechanics are made wherever possible; The remaining chapters (5-12) describe the quantum mechanics involved in the important techniques (especially IR, NMR and electronic spectroscopy) and theoretical concepts (the chemical bond, molecular magnetism) that underlie our modern views of molecular structure and function. Here also calculations relevant to chemical problems are described in detail; Many aspects of the mathematics of quantum theory are placed in the 10 appendices which also provide a valuable source of reference material on units, conversion factors and mathematical functions useful in quantum-mechanical calculations; Most chapters include boxed text that expandson and explains the material in the main text and problems are presented at the end of each chapter. This book is for researchers working on experimental aspects of chemistry and the allied sciences at all levels, from advanced undergraduates to experienced research project leaders, wishing to improve, by self-study or in small research-orientated groups, their understanding of the ways in which quantum mechanics can be applied to their problems. The book also aims to provide useful background material for teachers of quantum mechanics courses and their students. This book explores the way in which quantum theory has become central to our understanding of the behaviour of atoms and molecules. It looks at the way in which this underlies so many of the experimental measurements we make, how we interpret those experiments and the language which we use to describe our results. It attempts to provide an account of the quantum theory and some of its applications to chemistry. This book is for researchers working on experimental aspects of chemistry and the allied sciences at all levels, from advanced undergraduates to experienced research project leaders, wishing to improve, by self-study or in small research-orientated groups, their understanding of the ways in which quantum mechanics can be applied to their problems. The book also aims to provide useful background material for teachers of quantum mechanics courses and their students.

Quantum Mechanics for Chemists is designed to provide chemistry undergraduates with a basic understanding of the principles of quantum mechanics. The text assumes some knowledge of chemical bonding and a familiarity with the qualitative aspects of molecular orbitals in molecules such as butadiene and benzene. Thus it is intended to follow a basic course in organic and/or inorganic chemistry. The approach is rather different from that adopted in most books on quantum chemistry in that the Schrodinger wave equation is introduced at a fairly late stage, after students have become familiar with the application of de Broglie-type wavefunctions to free particles and particles in a box. Likewise, the Hamiltonian operator and the concept of eigenfunctions and eigenvalues are not introduced until the last two chapters of the book, where approximate solutions to the wave equation for many-electron atoms and molecules are discussed. In this way, students receive a gradual introduction to the basic concepts of quantum mechanics. Ideal for the needs of undergraduate chemistry students, Tutorial Chemistry Texts is a major series consisting of short, single topic or modular texts concentrating on the fundamental areas of chemistry taught in undergraduate science courses. Each book provides a concise account of the basic principles underlying a given subject, embodying an independent-learning philosophy and including worked examples.

James House's revised Principles of Chemical Kinetics provides a clear and logical description of chemical kinetics in a manner unlike any other book of its kind. Clearly written with detailed derivations, the text allows students to move rapidly from theoretical concepts of rates of reaction to concrete applications. Unlike other texts, House presents a balanced treatment of kinetic reactions in gas, solution, and solid states. The entire text has been revised and includes many new sections and an additional chapter on applications of kinetics. The topics covered include quantitative relationships between molecular structure and chemical activity, organic/inorganic chemistry, biochemical kinetics, surface kinetics and reaction mechanisms. Chapters also include new problems, with answers to selected questions, to test the reader's understanding of each area. A solutions manual with answers to all questions is available for instructors. A useful text for both students and interested readers alike, Dr. House has once again written a comprehensive text simply explaining an otherwise complicated subject.

Astrology...poltergeists and ghosts...firewalking...spontaneous human combustion...psychic surgery...ESP. This is the stuff of tabloid headlines. Sure, many people find them laughable, but consider that these papers are all staying in business because people are buying them-and often believing in their outrageous stories, even labeling it all science. The fact is that not all "science" is created equally. Indeed, some "science" isn't science at all but is really downright bogus-in other words, pseudoscience. However, separating the wheat from the chaff might not be as easy as you think when you consider how many people are seduced by the headlines that surround them in the supermarket line. UFOs and creationism certainly have their advocates among intelligent and educated people. Sometimes, though, wrongly held beliefs can get you into real trouble. Consider the proclamation by Marshall Applewhite: "Planet Earth about to be recycled. Your chance to survive-leave with us."In April 1997, 39 people-believing just that-committed suicide in their communal home in Rancho Sante Fe, California. They hoped to shed their earthly "containers" and be whisked away by extraterrestrials to a spaceship and, ultimately, a higher level of existence. Unfortunately, their tragically misguided belief in the pseudoscientific claim of Marshall Applewhite cost them their lives. "Quantum Leaps in the Wrong Direction" takes us on a tour of the most notorious instances of pseudoscience and sets the record straight. To clearly demonstrate what is wrong with this brand of ersatz science, the authors look closely at what's right about real science, and then compare the true scientific approach with that of pseudoscience. Readers learn that science's most basic value is that all ideas about reality are subject to testing by experiment and challenge by critical, rational thought.Scientifically literate thinkers accept ideas tentatively. They base their acceptance on evidence rather than on authority. People who are not scientifically literate are more likely to accept ideas absolutely. They are more vulnerable to deficient or phony ideas. "Quantum Leaps in the Wrong Direction" draws the line between what is good science and what isn't even really science at all. The basis for the book begins with the examination of the five most widely believed pseudoscientific ideas: UFOs, out-of-body experiences, astrology, creationism, and ESP These ideas are reviewed in detail to see just how well they stand up to scientific scrutiny. Cleverly illustrated with cartoons by the renowned Sidney Harris, "Quantum Leaps in the Wrong Direction" is both wonderful fun as well as illuminating science.Although many science topics can seem mysterious, especially when you really get into the details, in the long run its methods and ideas are remarkably straightforward. "Quantum Leaps in the Wrong Direction" takes this methodical approach to dissect the worst in the field. Tremendously witty, disarmingly fun, this is a book for anyone-especially for those folks who check their horoscope everyday.

В книге излагаются физические представления и основы теории процессов безызлучательной рекомбинации и термической ионизации электронов и дырок в полупроводниках. В частности рассмотрены: феноменологическая теория рекомбинации; теоретические модели мелких и глубоких центров; каскадная модель захвата на притягивающие центры; захват, ограниченный диффузией; многофононные процессы; оже-процессы; влияние постоянных и переменных электрических полей на процессы рекомбинации и термической ионизации. Кратко рассмотрены рекомбинационные процессы в полупроводниковых квантовых структурах. Результаты теории сопоставляются с экспериментальными данными. Для научных работников, преподавателей университетов, аспирантов и студентов.

Учебное пособие для химических специальностей вузов. Пособие посвящено квантово-механической теории многоэлектронных систем и ее приложению в области электронного строения молекул. Значительное внимание уделено методу самосогласованного поля в теории атома и в теории молекул, проблеме учета электронной корреляции и методу псевдопотенциала. Высокий теоретический уровень сочетается с практическими рекомендациями по конкретным приложениям теории.

Систематизированы материалы справочного характера. применяемые при разработках н конструировании газодинамических лазеров (ГДЛ). Даны примеры конструкционных решении н некоторые сведения о свойствах веществ, применяемых в ГДЛ. таблицы близких уровней молекул, служащие для выбора рабочих смесей, квантовомеханические характеристики газов со сведениями о кинетике колебательного обмена н релаксации. Изложены некоторые сведения об источниках тепловой энергии для ГДЛ, используемых соплах. диффузорах, резонаторах и газодинамических окнах. Приведены расчетные формулы, таблицы н графики. Справочник предназначен для инженеров и научных работников, занимающихся разработкой и использованием газодинамических лазеров.

Т.1.. - 1972. - 652 с.

Квантовая статистическая физика изучает свойства систем, состоящих из большого числа частиц, при низких температурах. В последние годы в этой области физики достигнут большой прогресс, что связано главным образом с применением математических методов квантовой теории поля. Основа этих методов - диаграммная техника - обладает высокой степенью автоматизма и наглядности. С её помощью удалось решить ряд интересных физических вопросов, которые раньше были недоступны для рассмотрения. В книге изложены эти новые методы и основные результаты, полученные за последнее время. Она предназначена для научных работников и аспирантов-физиков, а также для студентов старших курсов, специализирующихся в области теоретической физики, физики твердого тела и физики низких температур.

Изложена теория нормальных и сверхпроводящих металлов без использования сложных математических методов. Помимо описания классических свойств, внимание уделено следующим проблемам: квантовым интерференционным эффектам, локализации электронов случайным потенциалом, нелинейным явлениям, взаимному влиянию сверхпроводимости и магнетизма и др.

Книга известного специалиста по квантовой электронике представляет собой вводный курс в теорию оптических волноводов и охватывает такие важные ее разделы, как диэлектрические волноводы различных конфигураций и приближенные методы расчета волноводных систем. Предназначена самому широкому кругу научных работников и инженеров,работающих в области интегральной оптики и волоконно-оптических систем связи,а также аспирантам и студентам, изучающим это новое бурно развивающееся направление физики.

В книге изложены физические основы и важнейшие приложения нового, бурно развивавшегося в последние годы метода в теории элементарных частиц, позволившего описать нарушенную симметрию частиц н универсальность слабого взаимодействия. С его помощью получено большое число важных соотношений между наблюдаемыми иа опыте величинами, характеризующими сильное, слабое и электромагнитное взаимодействия частиц. Книга написана известными американскими теоретиками, внесшими значительный вклад в развитие этого метода. Книга рассчитана на студентов и аспирантов, изучающих современную теорию частиц. Оиа будет также полезным справочным пособием для физиков — теоретиков и экспериментаторов, — работающих в области физики высоких энергий и физики частиц, Ее с интересом прочтут все, кто, владея основами квантовой механики и теории поля, интересуется современными проблемами теории частиц.

В небольшой монографии Айзеншица дается сжатое, но физически ясное изложение вопросов статистической теории необратимых процессов с точки зрения как классической, так и квантовой статистик. Книга предполагает у читателя знакомство с основами статистической механики, квантовой теории и элементами тензорного и матричного исчисления. Она рассчитана на научных работников — физиков и химиков, а также на преподавателей, аспирантов и студентов старших курсов физических, физико-технических и физико-химических специальностей.

Книга представляет собой введение в элементарную алгебру и теорию групп, которая находит широкое применение в современной математике и физике, кристаллографии, физике твердого тела и физике элементарных частиц. Все вводимые понятия подробно разъясняются на простых геометрических примерах. В книгу включено дополнение, написанное Ю. П. Соловьевым. Для школьников, преподавателей, студентов.

В монографии рассматриваются закономерности взаимодействия квазимонохроматического импульсного лазерного излучения с двухуровневой системой в условиях, близких к точному резонансу Это - первая и пока единственная монография посвященная указанному вопросу. Изложение ведется в рамках формализма который позволяет описать двухуровневую систему во внешнем электрическом поле аналогично спину 1/2 во внешнем магнитном поле, когда выбранные динамические переменные удовлетворяют оптическим уравнениям Блоха. Применение этих уравнений к решению обширного круга различных конкретных задач занимает значительную часть монографии. Книга будет полезна широкому кругу читателей - физикам-теоретикам и физикам экспериментаторам инженерам работающим в области квантовой оптики и радиофизики а также преподавателям, аспирантам и студентам при изучении указанных вопросов