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Sample records for quantum chemistry methodology

  1. Handbook of relativistic quantum chemistry

    International Nuclear Information System (INIS)

    Liu, Wenjian

    2017-01-01

    This handbook focuses on the foundations of relativistic quantum mechanics and addresses a number of fundamental issues never covered before in a book. For instance: How can many-body theory be combined with quantum electrodynamics? How can quantum electrodynamics be interfaced with relativistic quantum chemistry? What is the most appropriate relativistic many-electron Hamiltonian? How can we achieve relativistic explicit correlation? How can we formulate relativistic properties? - just to name a few. Since relativistic quantum chemistry is an integral component of computational chemistry, this handbook also supplements the ''Handbook of Computational Chemistry''. Generally speaking, it aims to establish the 'big picture' of relativistic molecular quantum mechanics as the union of quantum electrodynamics and relativistic quantum chemistry. Accordingly, it provides an accessible introduction for readers new to the field, presents advanced methodologies for experts, and discusses possible future perspectives, helping readers understand when/how to apply/develop the methodologies.

  2. Handbook of relativistic quantum chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Wenjian (ed.) [Peking Univ., Beijing (China). Center for Computational Science and Engineering

    2017-03-01

    This handbook focuses on the foundations of relativistic quantum mechanics and addresses a number of fundamental issues never covered before in a book. For instance: How can many-body theory be combined with quantum electrodynamics? How can quantum electrodynamics be interfaced with relativistic quantum chemistry? What is the most appropriate relativistic many-electron Hamiltonian? How can we achieve relativistic explicit correlation? How can we formulate relativistic properties? - just to name a few. Since relativistic quantum chemistry is an integral component of computational chemistry, this handbook also supplements the ''Handbook of Computational Chemistry''. Generally speaking, it aims to establish the 'big picture' of relativistic molecular quantum mechanics as the union of quantum electrodynamics and relativistic quantum chemistry. Accordingly, it provides an accessible introduction for readers new to the field, presents advanced methodologies for experts, and discusses possible future perspectives, helping readers understand when/how to apply/develop the methodologies.

  3. Quantum chemistry

    CERN Document Server

    Lowe, John P

    1993-01-01

    Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom,

  4. Exploiting Locality in Quantum Computation for Quantum Chemistry.

    Science.gov (United States)

    McClean, Jarrod R; Babbush, Ryan; Love, Peter J; Aspuru-Guzik, Alán

    2014-12-18

    Accurate prediction of chemical and material properties from first-principles quantum chemistry is a challenging task on traditional computers. Recent developments in quantum computation offer a route toward highly accurate solutions with polynomial cost; however, this solution still carries a large overhead. In this Perspective, we aim to bring together known results about the locality of physical interactions from quantum chemistry with ideas from quantum computation. We show that the utilization of spatial locality combined with the Bravyi-Kitaev transformation offers an improvement in the scaling of known quantum algorithms for quantum chemistry and provides numerical examples to help illustrate this point. We combine these developments to improve the outlook for the future of quantum chemistry on quantum computers.

  5. Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.

    Science.gov (United States)

    Rappoport, Dmitrij; Galvin, Cooper J; Zubarev, Dmitry Yu; Aspuru-Guzik, Alán

    2014-03-11

    While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems. Here, we present a heuristics-aided quantum chemical methodology applicable to complex chemical reaction networks such as those arising in cell metabolism and prebiotic chemistry. Chemical heuristics offer an expedient way of traversing high-dimensional reactive potential energy surfaces and are combined here with quantum chemical structure optimizations, which yield the structures and energies of the reaction intermediates and products. Application of heuristics-aided quantum chemical methodology to the formose reaction reproduces the experimentally observed reaction products, major reaction pathways, and autocatalytic cycles.

  6. Bioscience methodologies in physical chemistry an engineering and molecular approach

    CERN Document Server

    D'Amore, Alberto

    2013-01-01

    The field of bioscience methodologies in physical chemistry stands at the intersection of the power and generality of classical and quantum physics with the minute molecular complexity of chemistry and biology. This book provides an application of physical principles in explaining and rationalizing chemical and biological phenomena. It does not stick to the classical topics that are conventionally considered as part of physical chemistry; instead it presents principles deciphered from a modern point of view, which is the strength of this book.

  7. Second quantized approach to quantum chemistry

    International Nuclear Information System (INIS)

    Surjan, P.R.

    1989-01-01

    The subject of this book is the application of the second quantized approach to quantum chemistry. Second quantization is an alternative tool for dealing with many-electron theory. The vast majority of quantum chemical problems are more easily treated using second quantization as a language. This book offers a simple and pedagogical presentation of the theory and some applications. The reader is not supposed to be trained in higher mathematics, though familiarity with elementary quantum mechanics and quantum chemistry is assumed. Besides the basic formalism and standard illustrative applications, some recent topics of quantum chemistry are reviewed in some detail. This book bridges the gap between sophisticated quantum theory and practical quantum chemistry. (orig.)

  8. Introductory quantum chemistry

    International Nuclear Information System (INIS)

    Chandra, A.K.

    1974-01-01

    This book on quantum chemistry is primarily intended for university students at the senior undergraduate level. It serves as an aid to the basic understanding of the important concepts of quantum mechanics introduced in the field of chemistry. Various chapters of the book are devoted to the following : (i) Waves and quanta, (ii) Operator concept in quantum chemistry, (iii) Wave mechanics of some simple systems, (iv) Perturbation theory, (v) Many-electron atoms and angular momenta (vi) Molecular orbital theory and its application to the electronic structure of diatomic molecules, (vii) Chemical bonding in polyatomic molecules and (viii) Chemical applications of Hellmann-Feynman theorem. At the end of each chapter, a set of problems is given and the answers to these problems are given at the end of the book. (A.K.)

  9. Advances in quantum chemistry

    CERN Document Server

    Sabin, John R

    2013-01-01

    Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine.Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features

  10. Relativistic quantum chemistry on quantum computers

    DEFF Research Database (Denmark)

    Veis, L.; Visnak, J.; Fleig, T.

    2012-01-01

    The past few years have witnessed a remarkable interest in the application of quantum computing for solving problems in quantum chemistry more efficiently than classical computers allow. Very recently, proof-of-principle experimental realizations have been reported. However, so far only...... the nonrelativistic regime (i.e., the Schrodinger equation) has been explored, while it is well known that relativistic effects can be very important in chemistry. We present a quantum algorithm for relativistic computations of molecular energies. We show how to efficiently solve the eigenproblem of the Dirac......-Coulomb Hamiltonian on a quantum computer and demonstrate the functionality of the proposed procedure by numerical simulations of computations of the spin-orbit splitting in the SbH molecule. Finally, we propose quantum circuits with three qubits and nine or ten controlled-NOT (CNOT) gates, which implement a proof...

  11. Quantum chemistry simulation on quantum computers: theories and experiments.

    Science.gov (United States)

    Lu, Dawei; Xu, Boruo; Xu, Nanyang; Li, Zhaokai; Chen, Hongwei; Peng, Xinhua; Xu, Ruixue; Du, Jiangfeng

    2012-07-14

    It has been claimed that quantum computers can mimic quantum systems efficiently in the polynomial scale. Traditionally, those simulations are carried out numerically on classical computers, which are inevitably confronted with the exponential growth of required resources, with the increasing size of quantum systems. Quantum computers avoid this problem, and thus provide a possible solution for large quantum systems. In this paper, we first discuss the ideas of quantum simulation, the background of quantum simulators, their categories, and the development in both theories and experiments. We then present a brief introduction to quantum chemistry evaluated via classical computers followed by typical procedures of quantum simulation towards quantum chemistry. Reviewed are not only theoretical proposals but also proof-of-principle experimental implementations, via a small quantum computer, which include the evaluation of the static molecular eigenenergy and the simulation of chemical reaction dynamics. Although the experimental development is still behind the theory, we give prospects and suggestions for future experiments. We anticipate that in the near future quantum simulation will become a powerful tool for quantum chemistry over classical computations.

  12. Computational quantum chemistry website

    International Nuclear Information System (INIS)

    1997-01-01

    This report contains the contents of a web page related to research on the development of quantum chemistry methods for computational thermochemistry and the application of quantum chemistry methods to problems in material chemistry and chemical sciences. Research programs highlighted include: Gaussian-2 theory; Density functional theory; Molecular sieve materials; Diamond thin-film growth from buckyball precursors; Electronic structure calculations on lithium polymer electrolytes; Long-distance electronic coupling in donor/acceptor molecules; and Computational studies of NOx reactions in radioactive waste storage

  13. Computing protein infrared spectroscopy with quantum chemistry.

    Science.gov (United States)

    Besley, Nicholas A

    2007-12-15

    Quantum chemistry is a field of science that has undergone unprecedented advances in the last 50 years. From the pioneering work of Boys in the 1950s, quantum chemistry has evolved from being regarded as a specialized and esoteric discipline to a widely used tool that underpins much of the current research in chemistry today. This achievement was recognized with the award of the 1998 Nobel Prize in Chemistry to John Pople and Walter Kohn. As the new millennium unfolds, quantum chemistry stands at the forefront of an exciting new era. Quantitative calculations on systems of the magnitude of proteins are becoming a realistic possibility, an achievement that would have been unimaginable to the early pioneers of quantum chemistry. In this article we will describe ongoing work towards this goal, focusing on the calculation of protein infrared amide bands directly with quantum chemical methods.

  14. Quantum chemistry on a superconducting quantum processor

    Energy Technology Data Exchange (ETDEWEB)

    Kaicher, Michael P.; Wilhelm, Frank K. [Theoretical Physics, Saarland University, 66123 Saarbruecken (Germany); Love, Peter J. [Department of Physics and Astronomy, Tufts University, Medford, MA 02155 (United States)

    2016-07-01

    Quantum chemistry is the most promising civilian application for quantum processors to date. We study its adaptation to superconducting (sc) quantum systems, computing the ground state energy of LiH through a variational hybrid quantum classical algorithm. We demonstrate how interactions native to sc qubits further reduce the amount of quantum resources needed, pushing sc architectures as a near-term candidate for simulations of more complex atoms/molecules.

  15. Principles of quantum chemistry

    CERN Document Server

    George, David V

    2013-01-01

    Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems.This book describes chemical bonding and its two specific problems - bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation methods in quantum c

  16. Per-Olov Löwdin - father of quantum chemistry

    Science.gov (United States)

    Brändas, Erkki J.

    2017-09-01

    During 2016, we celebrate the 100th anniversary of the birth of Per-Olov Löwdin. He was appointed to the first Lehrstuhl in quantum chemistry at Uppsala University in 1960. Löwdin introduced quantum chemistry as a field in its own right by formulating its goals, establishing fundamental concepts, like the correlation energy, the method of configuration interaction, reduced density matrices, natural spin orbitals, charge and bond order matrices, symmetric orthogonalisation, and generalised self-consistent fields. His exposition of partitioning technique and perturbation theory, wave and reaction operators and associated non-linear summation techniques, introduced mathematical rigour and deductive order in the interpretative organisation of the new field. He brought the first computer to Uppsala University and pioneered the initiation of 'electronic brains' and anticipated their significance for quantum chemistry. Perhaps his single most influential contribution to the field was his education of two generations of future faculty in quantum chemistry through Summer Schools in the Scandinavian Mountains, Winter Institutes at Sanibel Island in the Gulf of Mexico. Per-Olov Löwdin founded the book series Advances in Quantum Chemistry and the International Journal of Quantum Chemistry. The evolution of quantum chemistry is appraised, starting from a collection of cross-disciplinary applications of quantum mechanics to the technologically advanced and predominant field of today, virtually used in all branches of chemistry. The scientific work of Per-Olov Löwdin has been crucial for the development of this new important province of science.

  17. Quantum chemistry an introduction

    CERN Document Server

    Kauzmann, Walter

    2013-01-01

    Quantum Chemistry: An Introduction provides information pertinent to the fundamental aspects of quantum mechanics. This book presents the theory of partial differentiation equations by using the classical theory of vibrations as a means of developing physical insight into this essential branch of mathematics.Organized into five parts encompassing 16 chapters, this book begins with an overview of how quantum mechanical deductions are made. This text then describes the achievements and limitations of the application of quantum mechanics to chemical problems. Other chapters provide a brief survey

  18. Quantum mechanics in chemistry

    CERN Document Server

    Schatz, George C

    2002-01-01

    Intended for graduate and advanced undergraduate students, this text explores quantum mechanical techniques from the viewpoint of chemistry and materials science. Dynamics, symmetry, and formalism are emphasized. An initial review of basic concepts from introductory quantum mechanics is followed by chapters examining symmetry, rotations, and angular momentum addition. Chapter 4 introduces the basic formalism of time-dependent quantum mechanics, emphasizing time-dependent perturbation theory and Fermi's golden rule. Chapter 5 sees this formalism applied to the interaction of radiation and matt

  19. Remedial mathematics for quantum chemistry

    NARCIS (Netherlands)

    Koopman, L.; Brouwer, N.; Heck, A.; Buma, W.J.

    2008-01-01

    Proper mathematical skills are important for every science course and mathematics-intensive chemistry courses rely on a sound mathematical pre-knowledge. In the first-year quantum chemistry course at this university, it was noticed that many students lack basic mathematical knowledge. To tackle the

  20. From wave mechanics to quantum chemistry

    International Nuclear Information System (INIS)

    Daudel, R.

    1996-01-01

    The origin of wave mechanics, which is now called quantum mechanics, is evoked. The main stages of the birth of quantum chemistry are related as resulting from the application of quantum mechanics to the study of molecular properties and chemical reactions. (author). 14 refs

  1. Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers

    Science.gov (United States)

    Jaffe, Richard; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Ab initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).

  2. A Quantum Chemistry Concept Inventory for Physical Chemistry Classes

    Science.gov (United States)

    Dick-Perez, Marilu; Luxford, Cynthia J.; Windus, Theresa L.; Holme, Thomas

    2016-01-01

    A 14-item, multiple-choice diagnostic assessment tool, the quantum chemistry concept inventory or QCCI, is presented. Items were developed based on published student misconceptions and content coverage and then piloted and used in advanced physical chemistry undergraduate courses. In addition to the instrument itself, data from both a pretest,…

  3. Introducing Relativity into Quantum Chemistry

    Science.gov (United States)

    Li, Wai-Kee; Blinder, S. M.

    2011-01-01

    It is not often realized by chemists that the special theory of relativity is behind several aspects of quantum chemistry. The Schrdinger equation itself is based on relations between space-time and energy-momentum four vectors. Electron spin is, of course, the most obvious manifestation of relativity. The chemistry of some heavy elements is…

  4. Disciplines, models, and computers: the path to computational quantum chemistry.

    Science.gov (United States)

    Lenhard, Johannes

    2014-12-01

    Many disciplines and scientific fields have undergone a computational turn in the past several decades. This paper analyzes this sort of turn by investigating the case of computational quantum chemistry. The main claim is that the transformation from quantum to computational quantum chemistry involved changes in three dimensions. First, on the side of instrumentation, small computers and a networked infrastructure took over the lead from centralized mainframe architecture. Second, a new conception of computational modeling became feasible and assumed a crucial role. And third, the field of computa- tional quantum chemistry became organized in a market-like fashion and this market is much bigger than the number of quantum theory experts. These claims will be substantiated by an investigation of the so-called density functional theory (DFT), the arguably pivotal theory in the turn to computational quantum chemistry around 1990.

  5. Fundamentals of quantum chemistry

    CERN Document Server

    House, J E

    2004-01-01

    An introduction to the principles of quantum mechanics needed in physical chemistry. Mathematical tools are presented and developed as needed and only basic calculus, chemistry, and physics is assumed. Applications include atomic and molecular structure, spectroscopy, alpha decay, tunneling, and superconductivity. New edition includes sections on perturbation theory, orbital symmetry of diatomic molecules, the Huckel MO method and Woodward/Hoffman rules as well as a new chapter on SCF and Hartree-Fock methods. * This revised text clearly presents basic q

  6. Analytical Chemistry as Methodology in Modern Pure and Applied Chemistry

    OpenAIRE

    Honjo, Takaharu

    2001-01-01

    Analytical chemistry is an indispensable methodology in pure and applied chemistry, which is often compared to a foundation stone of architecture. In the home page of jsac, it is said that analytical chemistry is a learning of basic science, which treats the development of method in order to get usefull chemical information of materials by means of detection, separation, and characterization. Analytical chemistry has recently developed into analytical sciences, which treats not only analysis ...

  7. From transistor to trapped-ion computers for quantum chemistry.

    Science.gov (United States)

    Yung, M-H; Casanova, J; Mezzacapo, A; McClean, J; Lamata, L; Aspuru-Guzik, A; Solano, E

    2014-01-07

    Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when applied to large quantum systems. As pointed out by Feynman, this restriction is intrinsic to all computational models based on classical physics. Recently, the rapid advancement of trapped-ion technologies has opened new possibilities for quantum control and quantum simulations. Here, we present an efficient toolkit that exploits both the internal and motional degrees of freedom of trapped ions for solving problems in quantum chemistry, including molecular electronic structure, molecular dynamics, and vibronic coupling. We focus on applications that go beyond the capacity of classical computers, but may be realizable on state-of-the-art trapped-ion systems. These results allow us to envision a new paradigm of quantum chemistry that shifts from the current transistor to a near-future trapped-ion-based technology.

  8. Virtually going green: The role of quantum computational chemistry in reducing pollution and toxicity in chemistry

    Science.gov (United States)

    Stevens, Jonathan

    2017-07-01

    Continuing advances in computational chemistry has permitted quantum mechanical calculation to assist in research in green chemistry and to contribute to the greening of chemical practice. Presented here are recent examples illustrating the contribution of computational quantum chemistry to green chemistry, including the possibility of using computation as a green alternative to experiments, but also illustrating contributions to greener catalysis and the search for greener solvents. Examples of applications of computation to ambitious projects for green synthetic chemistry using carbon dioxide are also presented.

  9. Quantum chemistry in environmental pesticide risk assessment.

    Science.gov (United States)

    Villaverde, Juan J; López-Goti, Carmen; Alcamí, Manuel; Lamsabhi, Al Mokhtar; Alonso-Prados, José L; Sandín-España, Pilar

    2017-11-01

    The scientific community and regulatory bodies worldwide, currently promote the development of non-experimental tests that produce reliable data for pesticide risk assessment. The use of standard quantum chemistry methods could allow the development of tools to perform a first screening of compounds to be considered for the experimental studies, improving the risk assessment. This fact results in a better distribution of resources and in better planning, allowing a more exhaustive study of the pesticides and their metabolic products. The current paper explores the potential of quantum chemistry in modelling toxicity and environmental behaviour of pesticides and their by-products by using electronic descriptors obtained computationally. Quantum chemistry has potential to estimate the physico-chemical properties of pesticides, including certain chemical reaction mechanisms and their degradation pathways, allowing modelling of the environmental behaviour of both pesticides and their by-products. In this sense, theoretical methods can contribute to performing a more focused risk assessment of pesticides used in the market, and may lead to higher quality and safer agricultural products. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

  10. Handbook of computational quantum chemistry

    CERN Document Server

    Cook, David B

    2005-01-01

    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.Wri

  11. Automated chemical kinetic modeling via hybrid reactive molecular dynamics and quantum chemistry simulations.

    Science.gov (United States)

    Döntgen, Malte; Schmalz, Felix; Kopp, Wassja A; Kröger, Leif C; Leonhard, Kai

    2018-06-13

    An automated scheme for obtaining chemical kinetic models from scratch using reactive molecular dynamics and quantum chemistry simulations is presented. This methodology combines the phase space sampling of reactive molecular dynamics with the thermochemistry and kinetics prediction capabilities of quantum mechanics. This scheme provides the NASA polynomial and modified Arrhenius equation parameters for all species and reactions that are observed during the simulation and supplies them in the ChemKin format. The ab initio level of theory for predictions is easily exchangeable and the presently used G3MP2 level of theory is found to reliably reproduce hydrogen and methane oxidation thermochemistry and kinetics data. Chemical kinetic models obtained with this approach are ready-to-use for, e.g., ignition delay time simulations, as shown for hydrogen combustion. The presented extension of the ChemTraYzer approach can be used as a basis for methodologically advancing chemical kinetic modeling schemes and as a black-box approach to generate chemical kinetic models.

  12. Quantum Chemistry; A concise introduction for students of physics, chemistry, biochemistry and materials science

    Science.gov (United States)

    Thakkar, Ajit J.

    2017-09-01

    This book provides non-specialists with a basic understanding of the underlying concepts of quantum chemistry. It is both a text for second- or third-year undergraduates and a reference for researchers who need a quick introduction or refresher. All chemists and many biochemists, materials scientists, engineers, and physicists routinely use spectroscopic measurements and electronic structure computations in their work. The emphasis of Quantum Chemistry on explaining ideas rather than enumerating facts or presenting procedural details makes this an excellent foundation text/reference.

  13. Density functional theory in quantum chemistry

    CERN Document Server

    Tsuneda, Takao

    2014-01-01

    This book examines density functional theory based on the foundation of quantum chemistry. Unconventional in approach, it reviews basic concepts, then describes the physical meanings of state-of-the-art exchange-correlation functionals and their corrections.

  14. Solutions to selected exercise problems in quantum chemistry and spectroscopy

    DEFF Research Database (Denmark)

    Spanget-Larsen, Jens

    2016-01-01

    Suggested solutions to a number of problems from the collection "Exercise Problems in Quantum Chemistry and Spectroscopy", previously published on ResearchGate (DOI: 10.13140/RG.2.1.4024.8162).......Suggested solutions to a number of problems from the collection "Exercise Problems in Quantum Chemistry and Spectroscopy", previously published on ResearchGate (DOI: 10.13140/RG.2.1.4024.8162)....

  15. Faster quantum chemistry simulation on fault-tolerant quantum computers

    International Nuclear Information System (INIS)

    Cody Jones, N; McMahon, Peter L; Yamamoto, Yoshihisa; Whitfield, James D; Yung, Man-Hong; Aspuru-Guzik, Alán; Van Meter, Rodney

    2012-01-01

    Quantum computers can in principle simulate quantum physics exponentially faster than their classical counterparts, but some technical hurdles remain. We propose methods which substantially improve the performance of a particular form of simulation, ab initio quantum chemistry, on fault-tolerant quantum computers; these methods generalize readily to other quantum simulation problems. Quantum teleportation plays a key role in these improvements and is used extensively as a computing resource. To improve execution time, we examine techniques for constructing arbitrary gates which perform substantially faster than circuits based on the conventional Solovay–Kitaev algorithm (Dawson and Nielsen 2006 Quantum Inform. Comput. 6 81). For a given approximation error ϵ, arbitrary single-qubit gates can be produced fault-tolerantly and using a restricted set of gates in time which is O(log ϵ) or O(log log ϵ); with sufficient parallel preparation of ancillas, constant average depth is possible using a method we call programmable ancilla rotations. Moreover, we construct and analyze efficient implementations of first- and second-quantized simulation algorithms using the fault-tolerant arbitrary gates and other techniques, such as implementing various subroutines in constant time. A specific example we analyze is the ground-state energy calculation for lithium hydride. (paper)

  16. Enabling new capabilities and insights from quantum chemistry by using component architectures

    International Nuclear Information System (INIS)

    Janssen, C L; Kenny, J P; Nielsen, I M B; Krishnan, M; Gurumoorthi, V; Valeev, E F; Windus, T L

    2006-01-01

    Steady performance gains in computing power, as well as improvements in Scientific computing algorithms, are making possible the study of coupled physical phenomena of great extent and complexity. The software required for such studies is also very complex and requires contributions from experts in multiple disciplines. We have investigated the use of the Common Component Architecture (CCA) as a mechanism to tackle some of the resulting software engineering challenges in quantum chemistry, focusing on three specific application areas. In our first application, we have developed interfaces permitting solvers and quantum chemistry packages to be readily exchanged. This enables our quantum chemistry packages to be used with alternative solvers developed by specialists, remedying deficiencies we discovered in the native solvers provided in each of the quantum chemistry packages. The second application involves development of a set of components designed to improve utilization of parallel machines by allowing multiple components to execute concurrently on subsets of the available processors. This was found to give substantial improvements in parallel scalability. Our final application is a set of components permitting different quantum chemistry packages to interchange intermediate data. These components enabled the investigation of promising new methods for obtaining accurate thermochemical data for reactions involving heavy elements

  17. Quantum chemistry literature data base

    International Nuclear Information System (INIS)

    Ohno, Kimio; Morokuma, Keiji

    1982-01-01

    Ab initio computations of atomic and molecular electronic structure now appear in so many journals that it is very difficult for interested scientistics to locate proper and comprehensive references. This book is designed to help them and contains more than 2500 references to the literature published in the years 1978-1980. These have been gathered from nineteen well-known international core journals by quantum chemists themselves and the result is a thorough bibliography. Each entry is a full reference consisting of the following items: (1) authors, (2) journal name, volume, page and year, (3) compounds, (4) methods of calculation, (5) basis sets, (6) calculated properties, and (7) comments. For easy access to the references, the reader can consult the compound and author indexes. A short article on the reliability of ab initio calculations is included as an appendix; this gives a rough idea about the accuracy of the calculated results reported. As the book has been complied using the resources of a computer data base of quantum chemistry literature, it is particularly up to date and the authors will be able to provide supplements regularly. This bibliography will be an asset to large departments of chemistry and all university libraries. (orig.)

  18. A software methodology for compiling quantum programs

    Science.gov (United States)

    Häner, Thomas; Steiger, Damian S.; Svore, Krysta; Troyer, Matthias

    2018-04-01

    Quantum computers promise to transform our notions of computation by offering a completely new paradigm. To achieve scalable quantum computation, optimizing compilers and a corresponding software design flow will be essential. We present a software architecture for compiling quantum programs from a high-level language program to hardware-specific instructions. We describe the necessary layers of abstraction and their differences and similarities to classical layers of a computer-aided design flow. For each layer of the stack, we discuss the underlying methods for compilation and optimization. Our software methodology facilitates more rapid innovation among quantum algorithm designers, quantum hardware engineers, and experimentalists. It enables scalable compilation of complex quantum algorithms and can be targeted to any specific quantum hardware implementation.

  19. Cold molecules: Progress in quantum engineering of chemistry and quantum matter

    Science.gov (United States)

    Bohn, John L.; Rey, Ana Maria; Ye, Jun

    2017-09-01

    Cooling atoms to ultralow temperatures has produced a wealth of opportunities in fundamental physics, precision metrology, and quantum science. The more recent application of sophisticated cooling techniques to molecules, which has been more challenging to implement owing to the complexity of molecular structures, has now opened the door to the longstanding goal of precisely controlling molecular internal and external degrees of freedom and the resulting interaction processes. This line of research can leverage fundamental insights into how molecules interact and evolve to enable the control of reaction chemistry and the design and realization of a range of advanced quantum materials.

  20. Reversible logic synthesis methodologies with application to quantum computing

    CERN Document Server

    Taha, Saleem Mohammed Ridha

    2016-01-01

    This book opens the door to a new interesting and ambitious world of reversible and quantum computing research. It presents the state of the art required to travel around that world safely. Top world universities, companies and government institutions  are in a race of developing new methodologies, algorithms and circuits on reversible logic, quantum logic, reversible and quantum computing and nano-technologies. In this book, twelve reversible logic synthesis methodologies are presented for the first time in a single literature with some new proposals. Also, the sequential reversible logic circuitries are discussed for the first time in a book. Reversible logic plays an important role in quantum computing. Any progress in the domain of reversible logic can be directly applied to quantum logic. One of the goals of this book is to show the application of reversible logic in quantum computing. A new implementation of wavelet and multiwavelet transforms using quantum computing is performed for this purpose. Rese...

  1. Quantum chemistry and scientific calculus

    International Nuclear Information System (INIS)

    Gervais, H.P.

    1988-01-01

    The 1988 progress report of the Polytechnic School research team, concerning the quantum chemistry and the scientific calculus. The research program involves the following topics: the transition metals - carbon monoxide systems, which are a suitable model for the chemisorption phenomena; the introduction of the vibronic perturbations in the magnetic screen constants; the gauge invariance method (used in the calculation of the magnetic perturbations), extended to the case of the static or dynamic electrical polarizabilities. The published papers, the congress communications and the thesis are listed [fr

  2. Optimizing qubit resources for quantum chemistry simulations in second quantization on a quantum computer

    International Nuclear Information System (INIS)

    Moll, Nikolaj; Fuhrer, Andreas; Staar, Peter; Tavernelli, Ivano

    2016-01-01

    Quantum chemistry simulations on a quantum computer suffer from the overhead needed for encoding the Fermionic problem in a system of qubits. By exploiting the block diagonality of a Fermionic Hamiltonian, we show that the number of required qubits can be reduced while the number of terms in the Hamiltonian will increase. All operations for this reduction can be performed in operator space. The scheme is conceived as a pre-computational step that would be performed prior to the actual quantum simulation. We apply this scheme to reduce the number of qubits necessary to simulate both the Hamiltonian of the two-site Fermi–Hubbard model and the hydrogen molecule. Both quantum systems can then be simulated with a two-qubit quantum computer. Despite the increase in the number of Hamiltonian terms, the scheme still remains a useful tool to reduce the dimensionality of specific quantum systems for quantum simulators with a limited number of resources. (paper)

  3. Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock.

    Science.gov (United States)

    Tamayo-Mendoza, Teresa; Kreisbeck, Christoph; Lindh, Roland; Aspuru-Guzik, Alán

    2018-05-23

    Automatic differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, without the need to explicitly add any additional functions. Thus, AD has great potential in quantum chemistry, where gradients are omnipresent but also difficult to obtain, and researchers typically spend a considerable amount of time finding suitable analytical forms when implementing derivatives. Here, we demonstrate that AD can be used to compute gradients with respect to any parameter throughout a complete quantum chemistry method. We present DiffiQult , a Hartree-Fock implementation, entirely differentiated with the use of AD tools. DiffiQult is a software package written in plain Python with minimal deviation from standard code which illustrates the capability of AD to save human effort and time in implementations of exact gradients in quantum chemistry. We leverage the obtained gradients to optimize the parameters of one-particle basis sets in the context of the floating Gaussian framework.

  4. Advanced chemistry of monolayers at interfaces trends in methodology and technology

    CERN Document Server

    Imae, Toyoko

    2007-01-01

    Advanced Chemistry of Monolayers at Interfaces describes the advanced chemistry of monolayers at interfaces. Focusing on the recent trends of methodology and technology, which are indispensable in monolayer science. They are applied to monolayers of surfactants, amphiphiles, polymers, dendrimers, enzymes, and proteins, which serve many uses.Introduces the methodologies of scanning probe microscopy, surface force instrumentation, surface spectroscopy, surface plasmon optics, reflectometry, and near-field scanning optical microscopy. Modern interface reaction method, lithographic tech

  5. Combustion chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Brown, N.J. [Lawrence Berkeley Laboratory, CA (United States)

    1993-12-01

    This research is concerned with the development and use of sensitivity analysis tools to probe the response of dependent variables to model input variables. Sensitivity analysis is important at all levels of combustion modeling. This group`s research continues to be focused on elucidating the interrelationship between features in the underlying potential energy surface (obtained from ab initio quantum chemistry calculations) and their responses in the quantum dynamics, e.g., reactive transition probabilities, cross sections, and thermal rate coefficients. The goals of this research are: (i) to provide feedback information to quantum chemists in their potential surface refinement efforts, and (ii) to gain a better understanding of how various regions in the potential influence the dynamics. These investigations are carried out with the methodology of quantum functional sensitivity analysis (QFSA).

  6. Human development VIII: a theory of "deep" quantum chemistry and cell consciousness: quantum chemistry controls genes and biochemistry to give cells and higher organisms consciousness and complex behavior.

    Science.gov (United States)

    Ventegodt, Søren; Hermansen, Tyge Dahl; Flensborg-Madsen, Trine; Nielsen, Maj Lyck; Merrick, Joav

    2006-11-14

    Deep quantum chemistry is a theory of deeply structured quantum fields carrying the biological information of the cell, making it able to remember, intend, represent the inner and outer world for comparison, understand what it "sees", and make choices on its structure, form, behavior and division. We suggest that deep quantum chemistry gives the cell consciousness and all the qualities and abilities related to consciousness. We use geometric symbolism, which is a pre-mathematical and philosophical approach to problems that cannot yet be handled mathematically. Using Occam's razor we have started with the simplest model that works; we presume this to be a many-dimensional, spiral fractal. We suggest that all the electrons of the large biological molecules' orbitals make one huge "cell-orbital", which is structured according to the spiral fractal nature of quantum fields. Consciousness of single cells, multi cellular structures as e.g. organs, multi-cellular organisms and multi-individual colonies (like ants) and human societies can thus be explained by deep quantum chemistry. When biochemical activity is strictly controlled by the quantum-mechanical super-orbital of the cell, this orbital can deliver energetic quanta as biological information, distributed through many fractal levels of the cell to guide form and behavior of an individual single or a multi-cellular organism. The top level of information is the consciousness of the cell or organism, which controls all the biochemical processes. By this speculative work inspired by Penrose and Hameroff we hope to inspire other researchers to formulate more strict and mathematically correct hypothesis on the complex and coherence nature of matter, life and consciousness.

  7. Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach.

    Science.gov (United States)

    Ramakrishnan, Raghunathan; Dral, Pavlo O; Rupp, Matthias; von Lilienfeld, O Anatole

    2015-05-12

    Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to computationally inexpensive approximate legacy quantum methods. After training, highly accurate predictions of enthalpies, free energies, entropies, and electron correlation energies are possible, for significantly larger molecular sets than used for training. For thermochemical properties of up to 16k isomers of C7H10O2 we present numerical evidence that chemical accuracy can be reached. We also predict electron correlation energy in post Hartree-Fock methods, at the computational cost of Hartree-Fock, and we establish a qualitative relationship between molecular entropy and electron correlation. The transferability of our approach is demonstrated, using semiempirical quantum chemistry and machine learning models trained on 1 and 10% of 134k organic molecules, to reproduce enthalpies of all remaining molecules at density functional theory level of accuracy.

  8. Human Development VIII: A Theory of “Deep” Quantum Chemistry and Cell Consciousness: Quantum Chemistry Controls Genes and Biochemistry to Give Cells and Higher Organisms Consciousness and Complex Behavior

    Directory of Open Access Journals (Sweden)

    Søren Ventegodt

    2006-01-01

    Full Text Available Deep quantum chemistry is a theory of deeply structured quantum fields carrying the biological information of the cell, making it able to remember, intend, represent the inner and outer world for comparison, understand what it “sees”, and make choices on its structure, form, behavior and division. We suggest that deep quantum chemistry gives the cell consciousness and all the qualities and abilities related to consciousness. We use geometric symbolism, which is a pre-mathematical and philosophical approach to problems that cannot yet be handled mathematically. Using Occam’s razor we have started with the simplest model that works; we presume this to be a many-dimensional, spiral fractal. We suggest that all the electrons of the large biological molecules’ orbitals make one huge “cell-orbital”, which is structured according to the spiral fractal nature of quantum fields. Consciousness of single cells, multi cellular structures as e.g. organs, multi-cellular organisms and multi-individual colonies (like ants and human societies can thus be explained by deep quantum chemistry. When biochemical activity is strictly controlled by the quantum-mechanical super-orbital of the cell, this orbital can deliver energetic quanta as biological information, distributed through many fractal levels of the cell to guide form and behavior of an individual single or a multi-cellular organism. The top level of information is the consciousness of the cell or organism, which controls all the biochemical processes. By this speculative work inspired by Penrose and Hameroff we hope to inspire other researchers to formulate more strict and mathematically correct hypothesis on the complex and coherence nature of matter, life and consciousness.

  9. Alternative algebraic approaches in quantum chemistry

    International Nuclear Information System (INIS)

    Mezey, Paul G.

    2015-01-01

    Various algebraic approaches of quantum chemistry all follow a common principle: the fundamental properties and interrelations providing the most essential features of a quantum chemical representation of a molecule or a chemical process, such as a reaction, can always be described by algebraic methods. Whereas such algebraic methods often provide precise, even numerical answers, nevertheless their main role is to give a framework that can be elaborated and converted into computational methods by involving alternative mathematical techniques, subject to the constraints and directions provided by algebra. In general, algebra describes sets of interrelations, often phrased in terms of algebraic operations, without much concern with the actual entities exhibiting these interrelations. However, in many instances, the very realizations of two, seemingly unrelated algebraic structures by actual quantum chemical entities or properties play additional roles, and unexpected connections between different algebraic structures are often giving new insight. Here we shall be concerned with two alternative algebraic structures: the fundamental group of reaction mechanisms, based on the energy-dependent topology of potential energy surfaces, and the interrelations among point symmetry groups for various distorted nuclear arrangements of molecules. These two, distinct algebraic structures provide interesting interrelations, which can be exploited in actual studies of molecular conformational and reaction processes. Two relevant theorems will be discussed

  10. Alternative algebraic approaches in quantum chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Mezey, Paul G., E-mail: paul.mezey@gmail.com [Canada Research Chair in Scientific Modeling and Simulation, Department of Chemistry and Department of Physics and Physical Oceanography, Memorial University of Newfoundland, 283 Prince Philip Drive, St. John' s, NL A1B 3X7 (Canada)

    2015-01-22

    Various algebraic approaches of quantum chemistry all follow a common principle: the fundamental properties and interrelations providing the most essential features of a quantum chemical representation of a molecule or a chemical process, such as a reaction, can always be described by algebraic methods. Whereas such algebraic methods often provide precise, even numerical answers, nevertheless their main role is to give a framework that can be elaborated and converted into computational methods by involving alternative mathematical techniques, subject to the constraints and directions provided by algebra. In general, algebra describes sets of interrelations, often phrased in terms of algebraic operations, without much concern with the actual entities exhibiting these interrelations. However, in many instances, the very realizations of two, seemingly unrelated algebraic structures by actual quantum chemical entities or properties play additional roles, and unexpected connections between different algebraic structures are often giving new insight. Here we shall be concerned with two alternative algebraic structures: the fundamental group of reaction mechanisms, based on the energy-dependent topology of potential energy surfaces, and the interrelations among point symmetry groups for various distorted nuclear arrangements of molecules. These two, distinct algebraic structures provide interesting interrelations, which can be exploited in actual studies of molecular conformational and reaction processes. Two relevant theorems will be discussed.

  11. Learning Quantum Chemistry via a Visual-Conceptual Approach: Students' Bidirectional Textual and Visual Understanding

    Science.gov (United States)

    Dangur, Vered; Avargil, Shirly; Peskin, Uri; Dori, Yehudit Judy

    2014-01-01

    Most undergraduate chemistry courses and a few high school honors courses, which focus on physical chemistry and quantum mechanics, are highly mathematically-oriented. At the Technion, Israel Institute of Technology, we developed a new module for high school students, titled "Chemistry--From 'the Hole' to 'the Whole': From the Nanoscale to…

  12. Quantum Chemistry of Solids LCAO Treatment of Crystals and Nanostructures

    CERN Document Server

    Evarestov, Robert A

    2012-01-01

    Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods  applied to periodic systems and the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid –state physics and real-space quantum chemistry. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods  for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization.  In the second edition two new chapters are added in the application part II of t...

  13. Statistical methodology for exploring elevational differences in precipitation chemistry

    International Nuclear Information System (INIS)

    Warren, W.G.; Boehm, M.; Link, D.

    1992-01-01

    A statistical methodology for exploring the relationships between elevation and precipitation chemistry is outlined and illustrated. The methodology utilizes maximum likelihood estimates and likelihood ratio tests with contour ellipses of assumed bivariate lognormal distributions used to assist in interpretation. The approach was illustrated using 12 NADP/NTN sites located in six study areas in the Wyoming and Colorado Rockies. These sites are part of the Rocky Mountain Deposition Monitoring Project (RMDMP), which was initiated in 1986 to investigate the relationships between elevation and the chemistry of precipitation. The results indicate differences in sulfate concentrations between airsheds, between snow and rain, and between higher and lower elevations. In general, sulfate concentrations in snow are greater at lower elevations and this difference is independent of concentration. A similar relationship for rain was not well established. In addition there is evidence that, overall, the sulfate concentrations differed between the six study areas, although pairwise differences were not always significant

  14. The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age.

    Science.gov (United States)

    Adams, Sam; de Castro, Pablo; Echenique, Pablo; Estrada, Jorge; Hanwell, Marcus D; Murray-Rust, Peter; Sherwood, Paul; Thomas, Jens; Townsend, Joe

    2011-10-14

    disciplines in both research and education.The Quixote project is unconventional in that the infrastructure is being implemented in advance of a full definition of the data model which will eventually underpin it. We believe that a working system which offers real value to researchers based on tools and shared, searchable repositories will encourage early participation from a broader community, including both producers and consumers of data. In the early stages, searching and indexing can be performed on the chemical subject of the calculations, and well defined calculation meta-data. The process of defining more specific quantum chemical definitions, adding them to dictionaries and extracting them consistently from the results of the various software packages can then proceed in an incremental manner, adding additional value at each stage.Not only will these results help to change the data management model in the field of Quantum Chemistry, but the methodology can be applied to other pressing problems related to data in computational and experimental science.

  15. The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age

    Directory of Open Access Journals (Sweden)

    Adams Sam

    2011-10-01

    chemical data for use by other disciplines in both research and education. The Quixote project is unconventional in that the infrastructure is being implemented in advance of a full definition of the data model which will eventually underpin it. We believe that a working system which offers real value to researchers based on tools and shared, searchable repositories will encourage early participation from a broader community, including both producers and consumers of data. In the early stages, searching and indexing can be performed on the chemical subject of the calculations, and well defined calculation meta-data. The process of defining more specific quantum chemical definitions, adding them to dictionaries and extracting them consistently from the results of the various software packages can then proceed in an incremental manner, adding additional value at each stage. Not only will these results help to change the data management model in the field of Quantum Chemistry, but the methodology can be applied to other pressing problems related to data in computational and experimental science.

  16. Spiers Memorial Lecture. Quantum chemistry: the first seventy years.

    Science.gov (United States)

    McWeeny, Roy

    2007-01-01

    Present-day theoretical chemistry is rooted in Quantum Mechanics. The aim of the opening lecture is to trace the evolution of Quantum Chemistry from the Heitler-London paper of 1927 up to the end of the last century, emphasizing concepts rather than calculations. The importance of symmetry concepts became evident in the early years: one thinks of the necessary anti-symmetry of the wave function under electron permutations, the Pauli principle, the aufbau scheme, and the classification of spectroscopic states. But for chemists perhaps the key concept is embodied in the Hellmann-Feynman theorem, which provides a pictorial interpretation of chemical bonding in terms of classical electrostatic forces exerted on the nuclei by the electron distribution. Much of the lecture is concerned with various electron distribution functions--the electron density, the current density, the spin density, and other 'property densities'--and with their use in interpreting both molecular structure and molecular properties. Other topics touched upon include Response theory and propagators; Chemical groups in molecules and the group function approach; Atoms in molecules and Bader's theory; Electron correlation and the 'pair function'. Finally, some long-standing controversies, in particular the EPR paradox, are re-examined in the context of molecular dissociation. By admitting the concept of symmetry breaking, along with the use of the von Neumann-Dirac statistical ensemble, orthodox quantum mechanics can lead to a convincing picture of the dissociation mechanism.

  17. Quantum Chemistry of Solids The LCAO First Principles Treatment of Crystals

    CERN Document Server

    Evarestov, Robert A

    2007-01-01

    Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based (Hartree-Fock), density-based (DFT) and hybrid hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid-state physics and real-space quantum chemistry methods in the framework of cyclic model of an infinite crystal. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. The discussion o...

  18. Using quantum chemistry muscle to flex massive systems: How to respond to something perturbing

    Energy Technology Data Exchange (ETDEWEB)

    Bertoni, Colleen [Iowa State Univ., Ames, IA (United States)

    2016-12-17

    Computational chemistry uses the theoretical advances of quantum mechanics and the algorithmic and hardware advances of computer science to give insight into chemical problems. It is currently possible to do highly accurate quantum chemistry calculations, but the most accurate methods are very computationally expensive. Thus it is only feasible to do highly accurate calculations on small molecules, since typically more computationally efficient methods are also less accurate. The overall goal of my dissertation work has been to try to decrease the computational expense of calculations without decreasing the accuracy. In particular, my dissertation work focuses on fragmentation methods, intermolecular interactions methods, analytic gradients, and taking advantage of new hardware.

  19. Quantum Nanobiology and Biophysical Chemistry

    DEFF Research Database (Denmark)

    2013-01-01

    An introduction was provided in the first issue by way of an Editorial to this special two issue volume of Current Physical Chemistry – “Quantum Nanobiology and Biophysical Chemistry” [1]. The Guest Editors would like to thank all the authors and referees who have contributed to this second issue....... Wu et al. use density functional theory to explore the use of Ni/Fe bimetallic nanotechnology in the bioremediation of decabromo-diphenyl esters. Araújo-Chaves et al. explore the binding and reactivity of Mn(III) porphyrins in the membrane mimetic setting of model liposomal systems. Claussen et al....... demonstrate extremely low detection performance of acyl-homoserine lactone in a biologically relevant system using surface enhanced Raman spectroscopy. Sugihara and Bondar evaluate the influence of methyl-groups and the protein environment on retinal geometries in rhodopsin and bacteriorhodopsin, two...

  20. Quantum mechanics and faster-than-light communication: methodological considerations

    International Nuclear Information System (INIS)

    Ghirardi, G.C.; Weber, T.

    1983-06-01

    A detailed quantum mechanical analysis of a recent proposal of faster than light communication through wave packet reduction is performed. The discussion allows us to focus on some methodological problems about critical investigations in physical theories. (author)

  1. Elementary quantum chemistry

    CERN Document Server

    Pilar, Frank L

    2003-01-01

    Useful introductory course and reference covers origins of quantum theory, Schrödinger wave equation, quantum mechanics of simple systems, electron spin, quantum states of atoms, Hartree-Fock self-consistent field method, more. 1990 edition.

  2. Laboratory study of nitrate photolysis in Antarctic snow. I. Observed quantum yield, domain of photolysis, and secondary chemistry

    DEFF Research Database (Denmark)

    Meusinger, Carl; Berhanu, Tesfaye A.; Erbland, Joseph

    2014-01-01

    undergoing secondary (recombination) chemistry. Modeled NOx emissions may increase significantly above measured values due to the observed quantum yield in this study. The apparent quantum yield in the 200 nm band was found to be ∼ 1%, much lower than reported for aqueous chemistry. A companion paper...... are understood. It has been shown that photolysis of nitrate in the snowpack plays a major role in nitrate loss and that the photolysis products have a significant influence on the local troposphere as well as on other species in the snow. Reported quantum yields for the main reaction spans orders of magnitude...

  3. Development of massively parallel quantum chemistry program SMASH

    International Nuclear Information System (INIS)

    Ishimura, Kazuya

    2015-01-01

    A massively parallel program for quantum chemistry calculations SMASH was released under the Apache License 2.0 in September 2014. The SMASH program is written in the Fortran90/95 language with MPI and OpenMP standards for parallelization. Frequently used routines, such as one- and two-electron integral calculations, are modularized to make program developments simple. The speed-up of the B3LYP energy calculation for (C 150 H 30 ) 2 with the cc-pVDZ basis set (4500 basis functions) was 50,499 on 98,304 cores of the K computer

  4. Adaptation of quantum chemistry software for the electronic structure calculations on GPU for solid-state systems

    International Nuclear Information System (INIS)

    Gusakov, V.E.; Bel'ko, V.I.; Dorozhkin, N.N.

    2015-01-01

    We report on adaptation of quantum chemistry software - Quantum Espresso and LASTO - for the electronic structure calculations for the complex solid-state systems on the GeForce series GPUs using the nVIDIA CUDA technology. Specifically, protective covering based on transition metal nitrides are considered. (authors)

  5. Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry.

    Science.gov (United States)

    Arshad, Junaid; Hoffmann, Alexander; Gesing, Sandra; Grunzke, Richard; Krüger, Jens; Kiss, Tamas; Herres-Pawlis, Sonja; Terstyanszky, Gabor

    2016-01-01

    In Quantum Chemistry, many tasks are reoccurring frequently, e.g. geometry optimizations, benchmarking series etc. Here, workflows can help to reduce the time of manual job definition and output extraction. These workflows are executed on computing infrastructures and may require large computing and data resources. Scientific workflows hide these infrastructures and the resources needed to run them. It requires significant efforts and specific expertise to design, implement and test these workflows. Many of these workflows are complex and monolithic entities that can be used for particular scientific experiments. Hence, their modification is not straightforward and it makes almost impossible to share them. To address these issues we propose developing atomic workflows and embedding them in meta-workflows. Atomic workflows deliver a well-defined research domain specific function. Publishing workflows in repositories enables workflow sharing inside and/or among scientific communities. We formally specify atomic and meta-workflows in order to define data structures to be used in repositories for uploading and sharing them. Additionally, we present a formal description focused at orchestration of atomic workflows into meta-workflows. We investigated the operations that represent basic functionalities in Quantum Chemistry, developed the relevant atomic workflows and combined them into meta-workflows. Having these workflows we defined the structure of the Quantum Chemistry workflow library and uploaded these workflows in the SHIWA Workflow Repository.Graphical AbstractMeta-workflows and embedded workflows in the template representation.

  6. Development of massively parallel quantum chemistry program SMASH

    Energy Technology Data Exchange (ETDEWEB)

    Ishimura, Kazuya [Department of Theoretical and Computational Molecular Science, Institute for Molecular Science 38 Nishigo-Naka, Myodaiji, Okazaki, Aichi 444-8585 (Japan)

    2015-12-31

    A massively parallel program for quantum chemistry calculations SMASH was released under the Apache License 2.0 in September 2014. The SMASH program is written in the Fortran90/95 language with MPI and OpenMP standards for parallelization. Frequently used routines, such as one- and two-electron integral calculations, are modularized to make program developments simple. The speed-up of the B3LYP energy calculation for (C{sub 150}H{sub 30}){sub 2} with the cc-pVDZ basis set (4500 basis functions) was 50,499 on 98,304 cores of the K computer.

  7. Quantum confinement and surface chemistry of 0.8–1.6 nm hydrosilylated silicon nanocrystals

    International Nuclear Information System (INIS)

    Pi Xiao-Dong; Wang Rong; Yang De-Ren

    2014-01-01

    In the framework of density functional theory (DFT), we have studied the electronic properties of alkene/alkyne-hydrosilylated silicon nanocrystals (Si NCs) in the size range from 0.8 nm to 1.6 nm. Among the alkenes with all kinds of functional groups considered in this work, only those containing —NH 2 and —C 4 H 3 S lead to significant hydrosilylation-induced changes in the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of an Si NC at the ground state. The quantum confinement effect is dominant for all of the alkene-hydrosilylated Si NCs at the ground state. At the excited state, the prevailing effect of surface chemistry only occurs at the smallest (0.8 nm) Si NCs hydrosilylated with alkenes containing —NH 2 and —C 4 H 3 S. Although the alkyne hydrosilylation gives rise to a more significant surface chemistry effect than alkene hydrosilylation, the quantum confinement effect remains dominant for alkyne-hydrosilylated Si NCs at the ground state. However, at the excited state, the effect of surface chemistry induced by the hydrosilylation with conjugated alkynes is strong enough to prevail over that of quantum confinement. (condensed matter: structural, mechanical, and thermal properties)

  8. The use of quantum chemistry in pharmaceutical research as illustrated by case studies of indometacin and carbamazepine

    DEFF Research Database (Denmark)

    Gordon, Keith C; McGoverin, Cushla M; Strachan, Clare J

    2007-01-01

    A number of case studies that illustrate how quantum chemistry may be used in studying pharmaceutical systems are reviewed. A brief introduction to quantum methods is provided and the use of these methods in understanding the structure and properties of indometacin and carbamazepine is discussed...

  9. Quantum Monte Carlo tunneling from quantum chemistry to quantum annealing

    Science.gov (United States)

    Mazzola, Guglielmo; Smelyanskiy, Vadim N.; Troyer, Matthias

    2017-10-01

    Quantum tunneling is ubiquitous across different fields, from quantum chemical reactions and magnetic materials to quantum simulators and quantum computers. While simulating the real-time quantum dynamics of tunneling is infeasible for high-dimensional systems, quantum tunneling also shows up in quantum Monte Carlo (QMC) simulations, which aim to simulate quantum statistics with resources growing only polynomially with the system size. Here we extend the recent results obtained for quantum spin models [Phys. Rev. Lett. 117, 180402 (2016), 10.1103/PhysRevLett.117.180402], and we study continuous-variable models for proton transfer reactions. We demonstrate that QMC simulations efficiently recover the scaling of ground-state tunneling rates due to the existence of an instanton path, which always connects the reactant state with the product. We discuss the implications of our results in the context of quantum chemical reactions and quantum annealing, where quantum tunneling is expected to be a valuable resource for solving combinatorial optimization problems.

  10. Quantum chemistry-assisted synthesis route development

    International Nuclear Information System (INIS)

    Hori, Kenji; Sumimoto, Michinori; Murafuji, Toshihiro

    2015-01-01

    We have been investigating “quantum chemistry-assisted synthesis route development” using in silico screenings and applied the method to several targets. Another example was conducted to develop synthesis routes for a urea derivative, namely 1-(4-(trifluoromethyl)-2-oxo-2H-chromen-7-yl)urea. While five synthesis routes were examined, only three routes passed the second in silico screening. Among them, the reaction of 7-amino-4-(trifluoromethyl)-2H-chromen-2-one and O-methyl carbamate with BF 3 as an additive was ranked as the first choice for synthetic work. We were able to experimentally obtain the target compound even though its yield was as low as 21 %. The theoretical result was thus consistent with that observed. The summary of transition state data base (TSDB) is also provided. TSDB is the key to reducing time of in silico screenings

  11. Relativistic quantum chemistry the fundamental theory of molecular science

    CERN Document Server

    Reiher, Markus

    2014-01-01

    Einstein proposed his theory of special relativity in 1905. For a long time it was believed that this theory has no significant impact on chemistry. This view changed in the 1970s when it was realized that (nonrelativistic) Schrödinger quantum mechanics yields results on molecular properties that depart significantly from experimental results. Especially when heavy elements are involved, these quantitative deviations can be so large that qualitative chemical reasoning and understanding is affected. For this to grasp the appropriate many-electron theory has rapidly evolved. Nowadays relativist

  12. Photodissociation of quantum state-selected diatomic molecules yields new insight into ultracold chemistry

    Science.gov (United States)

    McDonald, Mickey; McGuyer, Bart H.; Lee, Chih-Hsi; Apfelbeck, Florian; Zelevinsky, Tanya

    2016-05-01

    When a molecule is subjected to a sufficiently energetic photon it can break apart into fragments through a process called ``photodissociation''. For over 70 years this simple chemical reaction has served as a vital experimental tool for acquiring information about molecular structure, since the character of the photodissociative transition can be inferred by measuring the 3D photofragment angular distribution (PAD). While theoretical understanding of this process has gradually evolved from classical considerations to a fully quantum approach, experiments to date have not yet revealed the full quantum nature of this process. In my talk I will describe recent experiments involving the photodissociation of ultracold, optical lattice-trapped, and fully quantum state-resolved 88Sr2 molecules. Optical absorption images of the PADs produced in these experiments reveal features which are inherently quantum mechanical in nature, such as matter-wave interference between output channels, and are sensitive to the quantum statistics of the molecular wavefunctions. The results of these experiments cannot be predicted using quasiclassical methods. Instead, we describe our results with a fully quantum mechanical model yielding new intuition about ultracold chemistry.

  13. The unitary-group formulation of quantum chemistry

    International Nuclear Information System (INIS)

    Campbell, L.L.

    1990-01-01

    The major part of this dissertation establishes group theoretical techniques that are applicable to the quantum-mechanical many-body atomic and molecular problems. Several matrix element evaluation methods for many-body states are developed. The generator commutation method using generator states is presented for the first time as a complete algorithm, and a computer implementation of the method is developed. A major result of this work is the development of a new method of calculation called the freeon tensor product (FTP) method. This method is much simpler and for many purposes superior to the GUGA procedure (graphical unitary group approach), widely used in configuration interaction calculations. This dissertation is also concerned with the prediction of atomic spectra. In principle spectra can be computed by the methods of ab initio quantum chemistry. In practice these computations are difficult, expensive, time consuming, and not uniformly successful. In this dissertation, the author employs a semi-empirical group theoretical analysis of discrete spectra is the exact analog of the Fourier analysis of continuous functions. In particular, he focuses on the spectra of atoms with incomplete p, d, and f shells. The formulas and techniques are derived in a fashion that apply equally well for more complex systems, as well as the isofreeon model of spherical nuclei

  14. Students' Levels of Explanations, Models, and Misconceptions in Basic Quantum Chemistry: A Phenomenographic Study

    Science.gov (United States)

    Stefani, Christina; Tsaparlis, Georgios

    2009-01-01

    We investigated students' knowledge constructions of basic quantum chemistry concepts, namely atomic orbitals, the Schrodinger equation, molecular orbitals, hybridization, and chemical bonding. Ausubel's theory of meaningful learning provided the theoretical framework and phenomenography the method of analysis. The semi-structured interview with…

  15. Density functional representation of quantum chemistry. II. Local quantum field theories of molecular matter in terms of the charge density operator do not work

    International Nuclear Information System (INIS)

    Primas, H.; Schleicher, M.

    1975-01-01

    A comprehensive review of the attempts to rephrase molecular quantum mechanics in terms of the particle density operator and the current density or phase density operator is given. All pertinent investigations which have come to attention suffer from severe mathematical inconsistencies and are not adequate to the few-body problem of quantum chemistry. The origin of the failure of these attempts is investigated, and it is shown that a realization of a local quantum field theory of molecular matter in terms of observables would presuppose the solution of many highly nontrivial mathematical problems

  16. Ab initio quantum chemistry for combustion

    International Nuclear Information System (INIS)

    Page, M.; Lengsfield, B.H.

    1991-01-01

    Advances in theoretical and computational methods, coupled with the rapid development of powerful and inexpensive computers, fuel the current rapid development in computational quantum chemistry (QC). Nowhere is this more evident than in the areas of QC most relevant to combustion: the description of bond breaking and rate phenomena. although the development of faster computers with larger memories has had a major impact on the scope of problems that can be addressed with QC, the development of new theoretical techniques and capabilities is responsible for adding new dimensions in QC and has paved the way for the unification of QC electronic structure calculations with statistical and dynamical models of chemical reactions. These advances will be stressed in this chapter. This paper describes past accomplishments selectively to set the stage for discussion of ideas or techniques that we believe will have significant impact on combustion research. Thus, the focus of the chapter is as much on the future as it is on the past

  17. The semantics of Chemical Markup Language (CML for computational chemistry : CompChem

    Directory of Open Access Journals (Sweden)

    Phadungsukanan Weerapong

    2012-08-01

    Full Text Available Abstract This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.

  18. The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem.

    Science.gov (United States)

    Phadungsukanan, Weerapong; Kraft, Markus; Townsend, Joe A; Murray-Rust, Peter

    2012-08-07

    : This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.

  19. The molecular electron density distribution meeting place of X-ray diffraction and quantum chemistry intermediate - between theory and experiment

    NARCIS (Netherlands)

    Feil, D.; Feil, Dirk

    1992-01-01

    Quantum chemistry and the concepts used daily in chemistry are increasingly growing apart. Among the concepts that are able to bridge the gap between theory and experimental practice, electron density distribution has an important place. The study of this distribution has led to new developments in

  20. On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

    Science.gov (United States)

    Turi, László

    2016-04-01

    We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

  1. On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

    Energy Technology Data Exchange (ETDEWEB)

    Turi, László, E-mail: turi@chem.elte.hu [Department of Physical Chemistry, Eötvös Loránd University, P.O. Box 32, H-1518 Budapest 112 (Hungary)

    2016-04-21

    We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

  2. Simulating chemistry using quantum computers.

    Science.gov (United States)

    Kassal, Ivan; Whitfield, James D; Perdomo-Ortiz, Alejandro; Yung, Man-Hong; Aspuru-Guzik, Alán

    2011-01-01

    The difficulty of simulating quantum systems, well known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on conventional computers, by mapping the quantum system to another, more controllable one. In this review, we discuss to what extent the ideas in quantum computation, now a well-established field, have been applied to chemical problems. We describe algorithms that achieve significant advantages for the electronic-structure problem, the simulation of chemical dynamics, protein folding, and other tasks. Although theory is still ahead of experiment, we outline recent advances that have led to the first chemical calculations on small quantum information processors.

  3. Molecular dynamics for irradiation driven chemistry

    DEFF Research Database (Denmark)

    Sushko, Gennady B.; Solov'yov, Ilia A.; Solov'yov, Andrey V.

    2016-01-01

    A new molecular dynamics (MD) approach for computer simulations of irradiation driven chemical transformations of complex molecular systems is suggested. The approach is based on the fact that irradiation induced quantum transformations can often be treated as random, fast and local processes...... that describe the classical MD of complex molecular systems under irradiation. The proposed irradiation driven molecular dynamics (IDMD) methodology is designed for the molecular level description of the irradiation driven chemistry. The IDMD approach is implemented into the MBN Explorer software package...... involving small molecules or molecular fragments. We advocate that the quantum transformations, such as molecular bond breaks, creation and annihilation of dangling bonds, electronic charge redistributions, changes in molecular topologies, etc., could be incorporated locally into the molecular force fields...

  4. CASE METHOD. ACTIVE LEARNING METHODOLOGY TO ACQUIRE SIGNIFICANT IN CHEMISTRY

    Directory of Open Access Journals (Sweden)

    Clotilde Pizarro

    2015-09-01

    Full Text Available In this paper the methodology of cases in first year students of the Engineering Risk Prevention and Environment is applied. For this purpose a real case of contamination occurred at a school in the region of Valparaiso called "La Greda" is presented. If the application starts delivering an extract of the information collected from the media and they made a brief induction on the methodology to be applied. A plenary session, which is debate about possible solutions to the problem and establishing a relationship between the case and drives the chemistry program is then performed. Is concluded that the application of the case method, was a fruitful tool in yields obtained by students, since the percentage of approval was 75%, which is considerably higher than previous years.

  5. Expression of results in quantum chemistry physical chemistry division commission on physicochemical symbols, terminology and units

    CERN Document Server

    Whiffen, D H

    2013-01-01

    Expression of Results in Quantum Chemistry recommends the appropriate insertion of physical constants in the output information of a theoretical paper in order to make the numerical end results of theoretical work easily transformed to SI units by the reader. The acceptance of this recommendation would circumvent the need for a set of atomic units each with its own symbol and name. It is the traditional use of the phrase """"atomic units"""" in this area which has obscured the real problem. The four SI dimensions of length, mass, time, and current require four physical constants to be permitte

  6. Towards quantum chemistry on a quantum computer.

    Science.gov (United States)

    Lanyon, B P; Whitfield, J D; Gillett, G G; Goggin, M E; Almeida, M P; Kassal, I; Biamonte, J D; Mohseni, M; Powell, B J; Barbieri, M; Aspuru-Guzik, A; White, A G

    2010-02-01

    Exact first-principles calculations of molecular properties are currently intractable because their computational cost grows exponentially with both the number of atoms and basis set size. A solution is to move to a radically different model of computing by building a quantum computer, which is a device that uses quantum systems themselves to store and process data. Here we report the application of the latest photonic quantum computer technology to calculate properties of the smallest molecular system: the hydrogen molecule in a minimal basis. We calculate the complete energy spectrum to 20 bits of precision and discuss how the technique can be expanded to solve large-scale chemical problems that lie beyond the reach of modern supercomputers. These results represent an early practical step toward a powerful tool with a broad range of quantum-chemical applications.

  7. Quantum Chemistry, and Eclectic Mix: From Silicon Carbide to Size Consistency

    Energy Technology Data Exchange (ETDEWEB)

    Rintelman, Jamie Marie [Iowa State Univ., Ames, IA (United States)

    2004-12-19

    Chemistry is a field of great breadth and variety. It is this diversity that makes for both an interesting and challenging field. My interests have spanned three major areas of theoretical chemistry: applications, method development, and method evaluation. The topics presented in this thesis are as follows: (1) a multi-reference study of the geometries and relative energies of four atom silicon carbide clusters in the gas phase; (2) the reaction of acetylene on the Si(100)-(2x1) surface; (3) an improvement to the Effective Fragment Potential (EFP) solvent model to enable the study of reactions in both aqueous and nonaqueous solution; and (4) an evaluation of the size consistency of Multireference Perturbation Theory (MRPT). In the following section, the author briefly discusses two topics central to, and present throughout, this thesis: Multi-reference methods and Quantum Mechanics/Molecular Mechanics (QM/MM) methods.

  8. Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts

    International Nuclear Information System (INIS)

    Ito, Yuki; Jung, Changho; Luo, Yi; Koyama, Michihisa; Endou, Akira; Kubo, Momoji; Imamura, Akira; Miyamoto, Akira

    2006-01-01

    Recently, we have developed a new tight-binding quantum chemical molecular dynamics program 'Colors' for combinatorial computational chemistry approach. This methodology is based on our original tight-binding approximation and realized over 5000 times acceleration compared to the conventional first-principles molecular dynamics method. In the present study, we applied our new program to the simulations on various realistic large-scale models of the automotive three-way catalysts, ultrafine Pt particle/CeO 2 (111) support. Significant electron transfer from the Pt particle to the CeO 2 (111) surface was observed and it was found to strongly depend on the size of the Pt particle. Furthermore, our simulation results suggest that the reduction of the Ce atom due to the electron transfer from the Pt particle to the CeO 2 surface is a main reason for the strong interaction of the Pt particle and CeO 2 (111) support

  9. Synthesis and Characterization of Quantum Dots: A Case Study Using PbS

    Science.gov (United States)

    Pan, Yi; Li, Yue Ru; Zhao, Yu; Akins, Daniel L.

    2015-01-01

    A research project for senior undergraduates of chemistry has been developed to introduce syntheses of a series of monodispersed semiconductor PbS quantum dots (QDs) and their characterization methodologies. In this paper, we report the preparation of monodispersed semiconductor PbS QDs with sizes smaller than the exciton Bohr radius using a…

  10. Elementary and brief introduction of hadronic chemistry

    Science.gov (United States)

    Tangde, Vijay M.

    2013-10-01

    The discipline, today known as Quantum Chemistry for atomic and subatomic level interactions has no doubt made a significant historical contributions to the society. Despite of its significant achievements, quantum chemistry is also known for its widespread denial of insufficiencies it inherits. An Italian-American Scientist Professor Ruggero Maria Santilli during his more than five decades of dedicated and sustained research has denounced the fact that quantum chemistry is mostly based on mere nomenclatures without any quantitative scientific contents. Professor R M Santilli first formulated the iso-, geno- and hyper-mathematics [1-4] that helped in understanding numerous diversified problems and removing inadequacies in most of the established and celebrated theories of 20th century physics and chemistry. This involves the isotopic, genotopic, etc. lifting of Lie algebra that generated Lie admissible mathematics to properly describe irreversible processes. The studies on Hadronic Mechanics in general and chemistry in particular based on Santilli's mathematics[3-5] for the first time has removed the very fundamental limitations of quantum chemistry [2, 6-8]. In the present discussion, we have briefly reviewed the conceptual foundations of Hadronic Chemistry that imparts the completeness to the Quantum Chemistry via an addition of effects at distances of the order of 1 fm (only) which are assumed to be Non-linear, Non-local, Non-potential, Non-hamiltonian and thus Non-unitary and its application in development of a new chemical species called Magnecules.

  11. Parallel algorithms for quantum chemistry. I. Integral transformations on a hypercube multiprocessor

    International Nuclear Information System (INIS)

    Whiteside, R.A.; Binkley, J.S.; Colvin, M.E.; Schaefer, H.F. III

    1987-01-01

    For many years it has been recognized that fundamental physical constraints such as the speed of light will limit the ultimate speed of single processor computers to less than about three billion floating point operations per second (3 GFLOPS). This limitation is becoming increasingly restrictive as commercially available machines are now within an order of magnitude of this asymptotic limit. A natural way to avoid this limit is to harness together many processors to work on a single computational problem. In principle, these parallel processing computers have speeds limited only by the number of processors one chooses to acquire. The usefulness of potentially unlimited processing speed to a computationally intensive field such as quantum chemistry is obvious. If these methods are to be applied to significantly larger chemical systems, parallel schemes will have to be employed. For this reason we have developed distributed-memory algorithms for a number of standard quantum chemical methods. We are currently implementing these on a 32 processor Intel hypercube. In this paper we present our algorithm and benchmark results for one of the bottleneck steps in quantum chemical calculations: the four index integral transformation

  12. NWChem: Quantum Chemistry Simulations at Scale

    Energy Technology Data Exchange (ETDEWEB)

    Apra, Edoardo; Kowalski, Karol; Hammond, Jeff R.; Klemm, Michael

    2015-01-17

    Methods based on quantum mechanics equations have been developed since the 1930's with the purpose of accurately studying the electronic structure of molecules. However, it is only during the last two decades that intense development of new computational algorithms has opened the possibility of performing accurate simulations of challenging molecular processes with high-order many-body methods. A wealth of evidence indicates that the proper inclusion of instantaneous interactions between electrons (or the so-called electron correlation effects) is indispensable for the accurate characterization of chemical reactivity, molecular properties, and interactions of light with matter. The availability of reliable methods for benchmarking of medium-size molecular systems provides also a unique chance to propagate high-level accuracy across spatial scales through the multiscale methodologies. Some of these methods have potential to utilize computational resources in an effi*cient way since they are characterized by high numerical complexity and appropriate level of data granularity, which can be effi*ciently distributed over multi-processor architectures. The broad spectrum of coupled cluster (CC) methods falls into this class of methodologies. Several recent CC implementations clearly demonstrated the scalability of CC formalisms on architectures composed of hundreds thousand computational cores. In this context NWChem provides a collection of Tensor Contraction Engine (TCE) generated parallel implementations of various coupled cluster methods capable of taking advantage of many thousand of cores on leadership class parallel architectures.

  13. Proceedings of the meeting on tunneling reaction and low temperature chemistry, 97 October. Tunneling reaction and quantum medium

    Energy Technology Data Exchange (ETDEWEB)

    Miyazaki, Tetsuo; Aratono, Yasuyuki; Ichikawa, Tsuneki; Shiotani, Masaru [eds.

    1998-02-01

    Present report is the proceedings of the 3rd Meeting on Tunneling Reaction and Low Temperature Chemistry held in Oct. 13 and 14, 1997. The main subject of the meeting is `Tunneling Reaction and Quantum Medium`. In the meeting, the physical and chemical phenomena in the liquid helium such as quantum nucleation, spectroscopy of atoms and molecules, and tunneling abstraction reaction of tritium atom were discussed as the main topics as well as the tunneling reactions in the solid hydrogen and organic compounds. Through the meetings held in 1995, 1996, and 1997, the tunneling phenomena proceeding at various temperatures (room temperature to mK) in the wide fields of chemistry, biology, and physics were discussed intensively and the importance of the tunneling phenomena in the science has been getting clear. The 12 of the presented papers are indexed individually. (J.P.N.)

  14. Proceedings of the meeting on tunneling reaction and low temperature chemistry, 97 October. Tunneling reaction and quantum medium

    International Nuclear Information System (INIS)

    Miyazaki, Tetsuo; Aratono, Yasuyuki; Ichikawa, Tsuneki; Shiotani, Masaru

    1998-02-01

    Present report is the proceedings of the 3rd Meeting on Tunneling Reaction and Low Temperature Chemistry held in Oct. 13 and 14, 1997. The main subject of the meeting is 'Tunneling Reaction and Quantum Medium'. In the meeting, the physical and chemical phenomena in the liquid helium such as quantum nucleation, spectroscopy of atoms and molecules, and tunneling abstraction reaction of tritium atom were discussed as the main topics as well as the tunneling reactions in the solid hydrogen and organic compounds. Through the meetings held in 1995, 1996, and 1997, the tunneling phenomena proceeding at various temperatures (room temperature to mK) in the wide fields of chemistry, biology, and physics were discussed intensively and the importance of the tunneling phenomena in the science has been getting clear. The 12 of the presented papers are indexed individually. (J.P.N.)

  15. Analysis of temporal evolution of quantum dot surface chemistry by surface-enhanced Raman scattering.

    Science.gov (United States)

    Doğan, İlker; Gresback, Ryan; Nozaki, Tomohiro; van de Sanden, Mauritius C M

    2016-07-08

    Temporal evolution of surface chemistry during oxidation of silicon quantum dot (Si-QD) surfaces were probed using surface-enhanced Raman scattering (SERS). A monolayer of hydrogen and chlorine terminated plasma-synthesized Si-QDs were spin-coated on silver oxide thin films. A clearly enhanced signal of surface modes, including Si-Clx and Si-Hx modes were observed from as-synthesized Si-QDs as a result of the plasmonic enhancement of the Raman signal at Si-QD/silver oxide interface. Upon oxidation, a gradual decrease of Si-Clx and Si-Hx modes, and an emergence of Si-Ox and Si-O-Hx modes have been observed. In addition, first, second and third transverse optical modes of Si-QDs were also observed in the SERS spectra, revealing information on the crystalline morphology of Si-QDs. An absence of any of the abovementioned spectral features, but only the first transverse optical mode of Si-QDs from thick Si-QD films validated that the spectral features observed from Si-QDs on silver oxide thin films are originated from the SERS effect. These results indicate that real-time SERS is a powerful diagnostic tool and a novel approach to probe the dynamic surface/interface chemistry of quantum dots, especially when they involve in oxidative, catalytic, and electrochemical surface/interface reactions.

  16. Integrating Computational Chemistry into a Course in Classical Thermodynamics

    Science.gov (United States)

    Martini, Sheridan R.; Hartzell, Cynthia J.

    2015-01-01

    Computational chemistry is commonly addressed in the quantum mechanics course of undergraduate physical chemistry curricula. Since quantum mechanics traditionally follows the thermodynamics course, there is a lack of curricula relating computational chemistry to thermodynamics. A method integrating molecular modeling software into a semester long…

  17. Molecular dynamics for irradiation driven chemistry: application to the FEBID process*

    Science.gov (United States)

    Sushko, Gennady B.; Solov'yov, Ilia A.; Solov'yov, Andrey V.

    2016-10-01

    A new molecular dynamics (MD) approach for computer simulations of irradiation driven chemical transformations of complex molecular systems is suggested. The approach is based on the fact that irradiation induced quantum transformations can often be treated as random, fast and local processes involving small molecules or molecular fragments. We advocate that the quantum transformations, such as molecular bond breaks, creation and annihilation of dangling bonds, electronic charge redistributions, changes in molecular topologies, etc., could be incorporated locally into the molecular force fields that describe the classical MD of complex molecular systems under irradiation. The proposed irradiation driven molecular dynamics (IDMD) methodology is designed for the molecular level description of the irradiation driven chemistry. The IDMD approach is implemented into the MBN Explorer software package capable to operate with a large library of classical potentials, many-body force fields and their combinations. IDMD opens a broad range of possibilities for modelling of irradiation driven modifications and chemistry of complex molecular systems ranging from radiotherapy cancer treatments to the modern technologies such as focused electron beam deposition (FEBID). As an example, the new methodology is applied for studying the irradiation driven chemistry caused by FEBID of tungsten hexacarbonyl W(CO)6 precursor molecules on a hydroxylated SiO2 surface. It is demonstrated that knowing the interaction parameters for the fragments of the molecular system arising in the course of irradiation one can reproduce reasonably well experimental observations and make predictions about the morphology and molecular composition of nanostructures that emerge on the surface during the FEBID process.

  18. Spins in chemistry

    CERN Document Server

    McWeeny, Roy

    2004-01-01

    Originally delivered as a series of lectures, this volume systematically traces the evolution of the ""spin"" concept from its role in quantum mechanics to its assimilation into the field of chemistry. Author Roy McWeeny presents an in-depth illustration of the deductive methods of quantum theory and their application to spins in chemistry, following the path from the earliest concepts to the sophisticated physical methods employed in the investigation of molecular structure and properties. Starting with the origin and development of the spin concept, the text advances to an examination of sp

  19. The quantum gamble

    CERN Document Server

    Boeyens, Jan C A

    2016-01-01

    This volume, written by a highly cited author, presents the history of quantum theory together with open questions and remaining problems in terms of the plausibility of quantum chemistry and physics. It also provides insights into the theory of matter-wave mechanics. The content is aimed at students and lecturers in chemistry, physics and the philosophy of science.

  20. Elucidation of Mechanisms and Selectivities of Metal-Catalyzed Reactions using Quantum Chemical Methodology.

    Science.gov (United States)

    Santoro, Stefano; Kalek, Marcin; Huang, Genping; Himo, Fahmi

    2016-05-17

    Quantum chemical techniques today are indispensable for the detailed mechanistic understanding of catalytic reactions. The development of modern density functional theory approaches combined with the enormous growth in computer power have made it possible to treat quite large systems at a reasonable level of accuracy. Accordingly, quantum chemistry has been applied extensively to a wide variety of catalytic systems. A huge number of problems have been solved successfully, and vast amounts of chemical insights have been gained. In this Account, we summarize some of our recent work in this field. A number of examples concerned with transition metal-catalyzed reactions are selected, with emphasis on reactions with various kinds of selectivities. The discussed cases are (1) copper-catalyzed C-H bond amidation of indoles, (2) iridium-catalyzed C(sp(3))-H borylation of chlorosilanes, (3) vanadium-catalyzed Meyer-Schuster rearrangement and its combination with aldol- and Mannich-type additions, (4) palladium-catalyzed propargylic substitution with phosphorus nucleophiles, (5) rhodium-catalyzed 1:2 coupling of aldehydes and allenes, and finally (6) copper-catalyzed coupling of nitrones and alkynes to produce β-lactams (Kinugasa reaction). First, the methodology adopted in these studies is presented briefly. The electronic structure method in the great majority of these kinds of mechanistic investigations has for the last two decades been based on density functional theory. In the cases discussed here, mainly the B3LYP functional has been employed in conjunction with Grimme's empirical dispersion correction, which has been shown to improve the calculated energies significantly. The effect of the surrounding solvent is described by implicit solvation techniques, and the thermochemical corrections are included using the rigid-rotor harmonic oscillator approximation. The reviewed examples are chosen to illustrate the usefulness and versatility of the adopted methodology in

  1. Relativistic quantum chemistry on quantum computers

    Czech Academy of Sciences Publication Activity Database

    Veis, Libor; Višňák, Jakub; Fleig, T.; Knecht, S.; Saue, T.; Visscher, L.; Pittner, Jiří

    2012-01-01

    Roč. 85, č. 3 (2012), 030304 ISSN 1050-2947 R&D Projects: GA ČR GA203/08/0626 Institutional support: RVO:61388955 Keywords : simulation * algorithm * computation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.042, year: 2012

  2. The surface chemistry determines the spatio-temporal interaction dynamics of quantum dots in atherosclerotic lesions.

    Science.gov (United States)

    Uhl, Bernd; Hirn, Stephanie; Mildner, Karina; Coletti, Raffaele; Massberg, Steffen; Reichel, Christoph A; Rehberg, Markus; Zeuschner, Dagmar; Krombach, Fritz

    2018-03-01

    To optimize the design of nanoparticles for diagnosis or therapy of vascular diseases, it is mandatory to characterize the determinants of nano-bio interactions in vascular lesions. Using ex vivo and in vivo microscopy, we analyzed the interactive behavior of quantum dots with different surface functionalizations in atherosclerotic lesions of ApoE-deficient mice. We demonstrate that quantum dots with different surface functionalizations exhibit specific interactive behaviors with distinct molecular and cellular components of the injured vessel wall. Moreover, we show a role for fibrinogen in the regulation of the spatio-temporal interaction dynamics in atherosclerotic lesions. Our findings emphasize the relevance of surface chemistry-driven nano-bio interactions on the differential in vivo behavior of nanoparticles in diseased tissue.

  3. The Impact of Novel Assessment Methodologies in Toxicology on Green Chemistry and Chemical Alternatives.

    Science.gov (United States)

    Rusyn, Ivan; Greene, Nigel

    2018-02-01

    The field of experimental toxicology is rapidly advancing by incorporating novel techniques and methods that provide a much more granular view into the mechanisms of potential adverse effects of chemical exposures on human health. The data from various in vitro assays and computational models are useful not only for increasing confidence in hazard and risk decisions, but also are enabling better, faster and cheaper assessment of a greater number of compounds, mixtures, and complex products. This is of special value to the field of green chemistry where design of new materials or alternative uses of existing ones is driven, at least in part, by considerations of safety. This article reviews the state of the science and decision-making in scenarios when little to no data may be available to draw conclusions about which choice in green chemistry is "safer." It is clear that there is no "one size fits all" solution and multiple data streams need to be weighed in making a decision. Moreover, the overall level of familiarity of the decision-makers and scientists alike with new assessment methodologies, their validity, value and limitations is evolving. Thus, while the "impact" of the new developments in toxicology on the field of green chemistry is great already, it is premature to conclude that the data from new assessment methodologies have been widely accepted yet. © The Author 2017. Published by Oxford University Press on behalf of the Society of Toxicology. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  4. A gist of comprehensive review of hadronic chemistry and its applications

    Energy Technology Data Exchange (ETDEWEB)

    Tangde, Vijay M. [Post Graduate Teaching Department of Chemistry, Rashtrasant Tukadoji Maharaj Nagpur University, Amravati Road Campus, NAGPUR - 440 033, India, Email: vijaytn6@gmail.com (India)

    2015-03-10

    20{sup th} century theories of Quantum Mechanics and Quantum Chemistry are exactly valid only when considered to represent the atomic structures. While considering the more general aspects of atomic combinations these theories fail to explain all the related experimental data from first unadulterated axiomatic principles. According to Quantum Chemistry two valence electrons should repel each other and as such there is no mathematical representation of a strong attractive forces between such valence electrons. In view of these and other insufficiencies of Quantum Chemistry, an Italian-American Scientist Professor Ruggero Maria Santilli during his more than five decades of dedicated and sustained research has denounced the fact that quantum chemistry is mostly based on mere nomenclatures. Professor R M Santilli first formulated the iso-, geno- and hyper- mathematics [1, 2, 3, 4] that helped in understanding numerous diversified problems and removing inadequacies in most of the established and celebrated theories of 20th century physics and chemistry. This involves the isotopic, genotopic, etc. lifting of Lie algebra that generated Lie admissible mathematics to properly describe irreversible processes. The studies on Hadronic Mechanics in general and chemistry in particular based on Santilli’s mathematics[3, 4, 5] for the first time has removed the very fundamental limitations of quantum chemistry [2, 6, 7, 8]. In the present discussion, a comprehensive review of Hadronic Chemistry is presented that imparts the completeness to the Quantum Chemistry via an addition of effects at distances of the order of 1 fm (only) which are assumed to be Non-linear, Non-local, Non-potential, Non-hamiltonian and thus Non-unitary, stepwise successes of Hadronic Chemistry and its application in development of a new chemical species called Magnecules.

  5. A gist of comprehensive review of hadronic chemistry and its applications

    International Nuclear Information System (INIS)

    Tangde, Vijay M.

    2015-01-01

    20 th century theories of Quantum Mechanics and Quantum Chemistry are exactly valid only when considered to represent the atomic structures. While considering the more general aspects of atomic combinations these theories fail to explain all the related experimental data from first unadulterated axiomatic principles. According to Quantum Chemistry two valence electrons should repel each other and as such there is no mathematical representation of a strong attractive forces between such valence electrons. In view of these and other insufficiencies of Quantum Chemistry, an Italian-American Scientist Professor Ruggero Maria Santilli during his more than five decades of dedicated and sustained research has denounced the fact that quantum chemistry is mostly based on mere nomenclatures. Professor R M Santilli first formulated the iso-, geno- and hyper- mathematics [1, 2, 3, 4] that helped in understanding numerous diversified problems and removing inadequacies in most of the established and celebrated theories of 20th century physics and chemistry. This involves the isotopic, genotopic, etc. lifting of Lie algebra that generated Lie admissible mathematics to properly describe irreversible processes. The studies on Hadronic Mechanics in general and chemistry in particular based on Santilli’s mathematics[3, 4, 5] for the first time has removed the very fundamental limitations of quantum chemistry [2, 6, 7, 8]. In the present discussion, a comprehensive review of Hadronic Chemistry is presented that imparts the completeness to the Quantum Chemistry via an addition of effects at distances of the order of 1 fm (only) which are assumed to be Non-linear, Non-local, Non-potential, Non-hamiltonian and thus Non-unitary, stepwise successes of Hadronic Chemistry and its application in development of a new chemical species called Magnecules

  6. A Synthesis of Fluid Dynamics and Quantum Chemistry for the Design of Nanoelectronics

    Science.gov (United States)

    MacDougall, Preston J.

    1998-01-01

    In 1959, during a famous lecture entitled "There's Plenty of Room at the Bottom", Richard Feynman focused on the startling technical possibilities that would exist at the limit of miniaturization, that being atomically precise devices with dimensions in the nanometer range. A nanometer is both a convenient unit of length for medium to large sized molecules, and the root of the name of the new interdisciplinary field of "nanotechnology". Essentially, "nanoelectronics" denotes the goal of shrinking electronic devices, such as diodes and transistors, as well as integrated circuits of such devices that can perform logical operations, down to dimensions in the range of 100 nanometers. The thirty-year hiatus in the development of nanotechnology can figuratively be seen as a period of waiting for the bottom-up and atomically precise construction skills of synthetic chemistry to meet the top-down reductionist aspirations of device physics. The sub-nanometer domain of nineteenth-century classical chemistry has steadily grown, and state-of-the-art supramolecular chemistry can achieve atomic precision in non-repeating molecular assemblies of the size desired for nanotechnology. For nanoelectronics in particular, a basic understanding of the electron transport properties of molecules must also be developed. Quantum chemistry provides powerful computational methods that can accurately predict the properties of small to medium sized molecules on a desktop workstation, and those of large molecules if one has access to a supercomputer. Of the many properties of a molecule that quantum chemistry routinely predicts, the ability to carry a current is one that had not even been considered until recently. "Currently", there is a controversy over just how to define this key property. Reminiscent of the situation in high-Tc superconductivity, much of the difficulty arises from the different models that are used to simplify the complex electronic structure of real materials. A model

  7. A Component Approach to Collaborative Scientific Software Development: Tools and Techniques Utilized by the Quantum Chemistry Science Application Partnership

    Directory of Open Access Journals (Sweden)

    Joseph P. Kenny

    2008-01-01

    Full Text Available Cutting-edge scientific computing software is complex, increasingly involving the coupling of multiple packages to combine advanced algorithms or simulations at multiple physical scales. Component-based software engineering (CBSE has been advanced as a technique for managing this complexity, and complex component applications have been created in the quantum chemistry domain, as well as several other simulation areas, using the component model advocated by the Common Component Architecture (CCA Forum. While programming models do indeed enable sound software engineering practices, the selection of programming model is just one building block in a comprehensive approach to large-scale collaborative development which must also address interface and data standardization, and language and package interoperability. We provide an overview of the development approach utilized within the Quantum Chemistry Science Application Partnership, identifying design challenges, describing the techniques which we have adopted to address these challenges and highlighting the advantages which the CCA approach offers for collaborative development.

  8. Coupled effects of solution chemistry and hydrodynamics on the mobility and transport of quantum dot nanomaterials in the Vadose Zone

    Science.gov (United States)

    To investigate the coupled effects of solution chemistry and vadose zone processes on the mobility of quantum dot (QD) nanoparticles, laboratory scale transport experiments were performed. The complex coupled effects of ionic strength, size of QD aggregates, surface tension, contact angle, infiltrat...

  9. Solved and unsolved problems in relativistic quantum chemistry

    International Nuclear Information System (INIS)

    Kutzelnigg, Werner

    2012-01-01

    Graphical abstract: The graphical abstract represents the Dirac-Coulomb Hamiltonian in Fock space in a diagrammatic notation. A line (vertical or slanted) with an upgoing arrow represents an eletron, with a downgoing arrow a positron. A cross in the first line means the potential created by a nucleus, a broken line represents the Coulomb interaction between electrons and positrons. Highlights: ► Relativistic many-electron theory needs a Fock space and a field-dependent vacuum. ► A good starting point is QED in Coulomb gauge without transversal photons. ► The Dirac underworld picture is obsolete. ► A kinetically balanced even-tempered Gaussian basis is complete. ► ‘Quantum chemistry in Fock space is preferable over QED. - Abstract: A hierarchy of approximations in relativistic many-electron theory is discussed that starts with the Dirac equation and its expansion in a kinetically balanced basis, via a formulation of non-interacting electrons in Fock space (which is the only consistent way to deal with negative-energy states). The most straightforward approximate Hamiltonian for interacting electrons is derived from quantum electrodynamics (QED) in Coulomb gauge with the neglect of transversal photons. This allows an exact (non-perturbative) decoupling of the electromagnetic field from the fermionic field. The electric interaction of the fermions is non-retarded and non-quantized. The quantization of the fermionic field leads to a polarizable vacuum. The simplest (but somewhat problematic) approximation is a no-pair projected theory with external-field projectors. The Dirac-Coulomb operator in configuration space (first quantization) is not acceptable, even if the Brown–Ravenhall disease is much less virulent than often claimed. Effects of transversal photons, such as the Breit interaction and renormalized self-interaction can be taken care of perturbatively at the end, but there are still many open questions.

  10. Quantum mechanical tunneling in chemical physics

    CERN Document Server

    Nakamura, Hiroki

    2016-01-01

    Quantum mechanical tunneling plays important roles in a wide range of natural sciences, from nuclear and solid-state physics to proton transfer and chemical reactions in chemistry and biology. Responding to the need for further understanding of multidimensional tunneling, the authors have recently developed practical methods that can be applied to multidimensional systems. Quantum Mechanical Tunneling in Chemical Physics presents basic theories, as well as original ones developed by the authors. It also provides methodologies and numerical applications to real molecular systems. The book offers information so readers can understand the basic concepts and dynamics of multidimensional tunneling phenomena and use the described methods for various molecular spectroscopy and chemical dynamics problems. The text focuses on three tunneling phenomena: (1) energy splitting, or tunneling splitting, in symmetric double well potential, (2) decay of metastable state through tunneling, and (3) tunneling effects in chemical...

  11. comparative assessment of university chemistry undergraduate

    African Journals Online (AJOL)

    Temechegn

    The areas of chemistry covered are Introductory, Inorganic, Physical, Organic, and Quantum and ... various specialisations like Pure and Applied Chemistry, Analytical ... even engineering disciplines, a degree in chemistry can be the starting point. .... It is also to show the relevance of the instructional methods relative to the.

  12. Positronium chemistry

    CERN Document Server

    Green, James

    1964-01-01

    Positronium Chemistry focuses on the methodologies, reactions, processes, and transformations involved in positronium chemistry. The publication first offers information on positrons and positronium and experimental methods, including mesonic atoms, angular correlation measurements, annihilation spectra, and statistical errors in delayed coincidence measurements. The text then ponders on positrons in gases and solids. The manuscript takes a look at the theoretical chemistry of positronium and positronium chemistry in gases. Topics include quenching, annihilation spectrum, delayed coincidence

  13. Quantum chemistry calculation and experimental study on coal ash fusion characteristics of coal blend

    Energy Technology Data Exchange (ETDEWEB)

    Chen Yushuang; Zhang Zhong-xiao; Wu Xiao-jiang; Li Jie; Guang Rong-qing; Yan Bo [University of Shanghai for Science and Technology, Shanghai (China). Department of Power Engineering

    2009-07-01

    The coal ash fusion characteristics of high fusibility coal blending with two low fusibility coals respectively were studied. The data were analyzed using quantum chemistry methods and experiment from micro-and macro-molecular structures. The results show that Ca{sup 2+}, as the electron acceptor, easily enters into the lattice of mullite, causing a transition from mullite to anorthite. Mullite is much more stable than anorthite. Ca{sup 2+} of anorthite occupies the larger cavities with the (SiO{sub 4}){sup 4-} tetrahedral or (AlO{sub 4}){sup 5-} tetrahedral rings respectively. Ca atom linked O weakens Si-O bond, leading ash fusion point to reduce effectively. The chemistry, reactivity sites and bond-formation characteristics of minerals can well explain the reaction mechanism refractory minerals and flux ash melting process at high temperature. The results of experiment are agreed with the theory analysis by using ternary phase diagrams and quantitative calculation. 27 refs., 9 figs., 3 tabs.

  14. Development and new applications of quantum chemical simulation methodology

    International Nuclear Information System (INIS)

    Weiss, A. K. H.

    2012-01-01

    The Division of Theoretical Chemistry at the University of Innsbruck is focused on the study of chemical compounds in aqueous solution, in terms of mainly hybrid quantum mechanical / molecular mechanical molecular dynamics simulations (QM/MM MD). Besides the standard means of data analysis employed for such simulations, this study presents several advanced and capable algorithms for the description of structural and dynamic properties of the simulated species and its hydration. The first part of this thesis further presents selected exemplary simulations, in particular a comparative study of Formamide and N-methylformamide, Guanidinium, and Urea. An included review article further summarizes the major advances of these studies. The computer programs developed in the course of this thesis are by now well established in the research field. The second part of this study presents the theory and a development guide for a quantum chemical program, QuMuLuS, that is by now used as a QM program for recent QM/MM simulations at the division. In its course, this part presents newly developed algorithms for electron integral evaluation and point charge embedding. This program is validated in terms of benchmark computations. The associated theory is presented on a detailed level, to serve as a source for contemporary and future studies in the division. In the third and final part, further investigations of related topics are addressed. This covers additional schemes of molecular simulation analysis, new software, as well as a mathematical investigation of a non-standard two-electron integral. (author)

  15. Infrared and Raman spectroscopy and quantum chemistry calculation studies of C-H...O hydrogen bondings and thermal behavior of biodegradable polyhydroxyalkanoate

    Czech Academy of Sciences Publication Activity Database

    Sato, H.; Dybal, Jiří; Murakami, R.; Noda, I.; Ozaki, Y.

    744-747, - (2005), s. 35-46 ISSN 0022-2860 R&D Projects: GA AV ČR IAA4050208 Keywords : infrared and Raman spectroscopy * quantum chemical calculation * C-H...O hydrogen bonding Subject RIV: CD - Macromolecular Chemistry Impact factor: 1.440, year: 2005

  16. Introduction to quantum graphs

    CERN Document Server

    Berkolaiko, Gregory

    2012-01-01

    A "quantum graph" is a graph considered as a one-dimensional complex and equipped with a differential operator ("Hamiltonian"). Quantum graphs arise naturally as simplified models in mathematics, physics, chemistry, and engineering when one considers propagation of waves of various nature through a quasi-one-dimensional (e.g., "meso-" or "nano-scale") system that looks like a thin neighborhood of a graph. Works that currently would be classified as discussing quantum graphs have been appearing since at least the 1930s, and since then, quantum graphs techniques have been applied successfully in various areas of mathematical physics, mathematics in general and its applications. One can mention, for instance, dynamical systems theory, control theory, quantum chaos, Anderson localization, microelectronics, photonic crystals, physical chemistry, nano-sciences, superconductivity theory, etc. Quantum graphs present many non-trivial mathematical challenges, which makes them dear to a mathematician's heart. Work on qu...

  17. Quantum mechanics

    International Nuclear Information System (INIS)

    Anon.

    1990-01-01

    The book is on quantum mechanics. The emphasis is on the basic concepts and the methodology. The chapters include: Breakdown of classical concepts; Quantum mechanical concepts; Basic postulates of quantum mechanics; solution of problems in quantum mechanics; Simple harmonic oscillator; and Angular Momentum

  18. Molecular Studies of Complex Soil Organic Matter Interactions with Metal Ions and Mineral Surfaces using Classical Molecular Dynamics and Quantum Chemistry Methods

    Science.gov (United States)

    Andersen, A.; Govind, N.; Laskin, A.

    2017-12-01

    Mineral surfaces have been implicated as potential protectors of soil organic matter (SOM) against decomposition and ultimate mineralization to small molecules which can provide nutrients for plants and soil microbes and can also contribute to the Earth's elemental cycles. SOM is a complex mixture of organic molecules of biological origin at varying degrees of decomposition and can, itself, self-assemble in such a way as to expose some biomolecule types to biotic and abiotic attack while protecting other biomolecule types. The organization of SOM and SOM with mineral surfaces and solvated metal ions is driven by an interplay of van der Waals and electrostatic interactions leading to partitioning of hydrophilic (e.g. sugars) and hydrophobic (e.g., lipids) SOM components that can be bridged with amphiphilic molecules (e.g., proteins). Classical molecular dynamics simulations can shed light on assemblies of organic molecules alone or complexation with mineral surfaces. The role of chemical reactions is also an important consideration in potential chemical changes of the organic species such as oxidation/reduction, degradation, chemisorption to mineral surfaces, and complexation with solvated metal ions to form organometallic systems. For the study of chemical reactivity, quantum chemistry methods can be employed and combined with structural insight provided by classical MD simulations. Moreover, quantum chemistry can also simulate spectroscopic signatures based on chemical structure and is a valuable tool in interpreting spectra from, notably, x-ray absorption spectroscopy (XAS). In this presentation, we will discuss our classical MD and quantum chemistry findings on a model SOM system interacting with mineral surfaces and solvated metal ions.

  19. The physical basis of chemistry

    CERN Document Server

    Warren, Warren S

    2000-01-01

    If the text you're using for general chemistry seems to lack sufficient mathematics and physics in its presentation of classical mechanics, molecular structure, and statistics, this complementary science series title may be just what you're looking for. Written for the advanced lower-division undergraduate chemistry course, The Physical Basis of Chemistry, Second Edition, offers students an opportunity to understand and enrich the understanding of physical chemistry with some quantum mechanics, the Boltzmann distribution, and spectroscopy. Posed and answered are questions concerning eve

  20. Application of fermionic marginal constraints to hybrid quantum algorithms

    Science.gov (United States)

    Rubin, Nicholas C.; Babbush, Ryan; McClean, Jarrod

    2018-05-01

    Many quantum algorithms, including recently proposed hybrid classical/quantum algorithms, make use of restricted tomography of the quantum state that measures the reduced density matrices, or marginals, of the full state. The most straightforward approach to this algorithmic step estimates each component of the marginal independently without making use of the algebraic and geometric structure of the marginals. Within the field of quantum chemistry, this structure is termed the fermionic n-representability conditions, and is supported by a vast amount of literature on both theoretical and practical results related to their approximations. In this work, we introduce these conditions in the language of quantum computation, and utilize them to develop several techniques to accelerate and improve practical applications for quantum chemistry on quantum computers. As a general result, we demonstrate how these marginals concentrate to diagonal quantities when measured on random quantum states. We also show that one can use fermionic n-representability conditions to reduce the total number of measurements required by more than an order of magnitude for medium sized systems in chemistry. As a practical demonstration, we simulate an efficient restoration of the physicality of energy curves for the dilation of a four qubit diatomic hydrogen system in the presence of three distinct one qubit error channels, providing evidence these techniques are useful for pre-fault tolerant quantum chemistry experiments.

  1. Quantum mechanics a comprehensive text for chemistry

    CERN Document Server

    Arora, Kishor

    2010-01-01

    This book contains 14 chapters. The text includes the inadequacy of classical mechanics and covers basic and fundamental concepts of quantum mechanics including concepts of transitional, vibration rotation and electronic energies, introduction to concepts of angular momenta, approximatemethods and their application concepts related to electron spin, symmetery concepts and quantum mechanics and ultimately the book features the theories of chemical bonding and use of softwares in quantum mechanics. the text of the book is presented in a lucid manner with ample examples and illustrations wherever

  2. Support vector machine regression (LS-SVM)--an alternative to artificial neural networks (ANNs) for the analysis of quantum chemistry data?

    Science.gov (United States)

    Balabin, Roman M; Lomakina, Ekaterina I

    2011-06-28

    A multilayer feed-forward artificial neural network (MLP-ANN) with a single, hidden layer that contains a finite number of neurons can be regarded as a universal non-linear approximator. Today, the ANN method and linear regression (MLR) model are widely used for quantum chemistry (QC) data analysis (e.g., thermochemistry) to improve their accuracy (e.g., Gaussian G2-G4, B3LYP/B3-LYP, X1, or W1 theoretical methods). In this study, an alternative approach based on support vector machines (SVMs) is used, the least squares support vector machine (LS-SVM) regression. It has been applied to ab initio (first principle) and density functional theory (DFT) quantum chemistry data. So, QC + SVM methodology is an alternative to QC + ANN one. The task of the study was to estimate the Møller-Plesset (MPn) or DFT (B3LYP, BLYP, BMK) energies calculated with large basis sets (e.g., 6-311G(3df,3pd)) using smaller ones (6-311G, 6-311G*, 6-311G**) plus molecular descriptors. A molecular set (BRM-208) containing a total of 208 organic molecules was constructed and used for the LS-SVM training, cross-validation, and testing. MP2, MP3, MP4(DQ), MP4(SDQ), and MP4/MP4(SDTQ) ab initio methods were tested. Hartree-Fock (HF/SCF) results were also reported for comparison. Furthermore, constitutional (CD: total number of atoms and mole fractions of different atoms) and quantum-chemical (QD: HOMO-LUMO gap, dipole moment, average polarizability, and quadrupole moment) molecular descriptors were used for the building of the LS-SVM calibration model. Prediction accuracies (MADs) of 1.62 ± 0.51 and 0.85 ± 0.24 kcal mol(-1) (1 kcal mol(-1) = 4.184 kJ mol(-1)) were reached for SVM-based approximations of ab initio and DFT energies, respectively. The LS-SVM model was more accurate than the MLR model. A comparison with the artificial neural network approach shows that the accuracy of the LS-SVM method is similar to the accuracy of ANN. The extrapolation and interpolation results show that LS-SVM is

  3. Chemistry with bigger, better atoms

    Indian Academy of Sciences (India)

    DELL

    Anshu Pandey. Solid State and Structural Chemistry Unit. Indian Institute of Science. H. Cd. Hg. U ? Page 2. Quantum Dots: A Coarse-grained view. • Quantum Dot Electronic Structure can be approximated remarkably well as a Spherical. Particle in a Box Problem ... The concept of stoichiometry still holds!!! Rekha M. et. al.

  4. Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

    Science.gov (United States)

    Smith, Daniel G A; Burns, Lori A; Sirianni, Dominic A; Nascimento, Daniel R; Kumar, Ashutosh; James, Andrew M; Schriber, Jeffrey B; Zhang, Tianyuan; Zhang, Boyi; Abbott, Adam S; Berquist, Eric J; Lechner, Marvin H; Cunha, Leonardo A; Heide, Alexander G; Waldrop, Jonathan M; Takeshita, Tyler Y; Alenaizan, Asem; Neuhauser, Daniel; King, Rollin A; Simmonett, Andrew C; Turney, Justin M; Schaefer, Henry F; Evangelista, Francesco A; DePrince, A Eugene; Crawford, T Daniel; Patkowski, Konrad; Sherrill, C David

    2018-06-11

    Psi4NumPy demonstrates the use of efficient computational kernels from the open-source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python computer code for new quantum chemical methods, while maintaining a relatively low execution time. Using these tools, reference implementations have been created for a number of methods, including self-consistent field (SCF), SCF response, many-body perturbation theory, coupled-cluster theory, configuration interaction, and symmetry-adapted perturbation theory. Furthermore, several reference codes have been integrated into Jupyter notebooks, allowing background, underlying theory, and formula information to be associated with the implementation. Psi4NumPy tools and associated reference implementations can lower the barrier for future development of quantum chemistry methods. These implementations also demonstrate the power of the hybrid C++/Python programming approach employed by the Psi4 program.

  5. Effects of quantum chemistry models for bound electrons on positron annihilation spectra for atoms and small molecules

    International Nuclear Information System (INIS)

    Wang Feng; Ma Xiaoguang; Selvam, Lalitha; Gribakin, Gleb; Surko, Clifford M

    2012-01-01

    The Doppler-shift spectra of the γ-rays from positron annihilation in molecules were determined by using the momentum distribution of the annihilation electron–positron pair. The effect of the positron wavefunction on spectra was analysed in a recent paper (Green et al 2012 New J. Phys. 14 035021). In this companion paper, we focus on the dominant contribution to the spectra, which arises from the momenta of the bound electrons. In particular, we use computational quantum chemistry models (Hartree–Fock with two basis sets and density functional theory (DFT)) to calculate the wavefunctions of the bound electrons. Numerical results are presented for noble gases and small molecules such as H 2 , N 2 , O 2 , CH 4 and CF 4 . The calculations reveal relatively small effects on the Doppler-shift spectra from the level of inclusion of electron correlation energy in the models. For atoms, the difference in the full-width at half-maximum of the spectra obtained using the Hartree–Fock and DFT models does not exceed 2%. For molecules the difference can be much larger, reaching 8% for some molecular orbitals. These results indicate that the predicted positron annihilation spectra for molecules are generally more sensitive to inclusion of electron correlation energies in the quantum chemistry model than the spectra for atoms are. (paper)

  6. Silicon quantum dots: surface matters

    Czech Academy of Sciences Publication Activity Database

    Dohnalová, K.; Gregorkiewicz, T.; Kůsová, Kateřina

    2014-01-01

    Roč. 26, č. 17 (2014), 1-28 ISSN 0953-8984 R&D Projects: GA ČR GPP204/12/P235 Institutional support: RVO:68378271 Keywords : silicon quantum dots * quantum dot * surface chemistry * quantum confinement Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.346, year: 2014

  7. Teaching Introductory Quantum Physics and Chemistry: Caveats from the History of Science and Science Teaching to the Training of Modern Chemists

    Science.gov (United States)

    Greca, Ileana M.; Freire, Olival, Jr.

    2014-01-01

    Finding the best ways to introduce quantum physics to undergraduate students in all scientific areas, in particular for chemistry students, is a pressing, but hardly a simple task. In this paper, we discuss the relevance of taking into account lessons from the history of the discipline and the ongoing controversy over its interpretations and…

  8. Quantum mechanics

    International Nuclear Information System (INIS)

    Basdevant, J.L.; Dalibard, J.; Joffre, M.

    2008-01-01

    All physics is quantum from elementary particles to stars and to the big-bang via semi-conductors and chemistry. This theory is very subtle and we are not able to explain it without the help of mathematic tools. This book presents the principles of quantum mechanics and describes its mathematical formalism (wave function, Schroedinger equation, quantum operators, spin, Hamiltonians, collisions,..). We find numerous applications in the fields of new technologies (maser, quantum computer, cryptography,..) and in astrophysics. A series of about 90 exercises with their answers is included. This book is based on a physics course at a graduate level. (A.C.)

  9. Quantum physics for beginners

    CERN Document Server

    Ficek, Zbigniew

    2016-01-01

    The textbook introduces students to the main ideas of quantum physics and the basic mathematical methods and techniques used in the fields of advanced quantum physics, atomic physics, laser physics, nanotechnology, quantum chemistry, and theoretical mathematics. The textbook explains how microscopic objects (particles) behave in unusual ways, giving rise to what's called quantum effects. It contains a wide range of tutorial problems from simple confidence-builders to fairly challenging exercises that provide adequate understanding of the basic concepts of quantum physics.

  10. Laboratory study of nitrate photolysis in Antarctic snow. I. Observed quantum yield, domain of photolysis, and secondary chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Meusinger, Carl; Johnson, Matthew S. [Department of Chemistry, University of Copenhagen, Copenhagen (Denmark); Berhanu, Tesfaye A.; Erbland, Joseph; Savarino, Joel, E-mail: jsavarino@lgge.obs.ujf-grenoble.fr [Univ. Grenoble Alpes, LGGE, F-38000 Grenoble (France); CNRS, LGGE, F-38000 Grenoble (France)

    2014-06-28

    Post-depositional processes alter nitrate concentration and nitrate isotopic composition in the top layers of snow at sites with low snow accumulation rates, such as Dome C, Antarctica. Available nitrate ice core records can provide input for studying past atmospheres and climate if such processes are understood. It has been shown that photolysis of nitrate in the snowpack plays a major role in nitrate loss and that the photolysis products have a significant influence on the local troposphere as well as on other species in the snow. Reported quantum yields for the main reaction spans orders of magnitude – apparently a result of whether nitrate is located at the air-ice interface or in the ice matrix – constituting the largest uncertainty in models of snowpack NO{sub x} emissions. Here, a laboratory study is presented that uses snow from Dome C and minimizes effects of desorption and recombination by flushing the snow during irradiation with UV light. A selection of UV filters allowed examination of the effects of the 200 and 305 nm absorption bands of nitrate. Nitrate concentration and photon flux were measured in the snow. The quantum yield for loss of nitrate was observed to decrease from 0.44 to 0.003 within what corresponds to days of UV exposure in Antarctica. The superposition of photolysis in two photochemical domains of nitrate in snow is proposed: one of photolabile nitrate, and one of buried nitrate. The difference lies in the ability of reaction products to escape the snow crystal, versus undergoing secondary (recombination) chemistry. Modeled NO{sub x} emissions may increase significantly above measured values due to the observed quantum yield in this study. The apparent quantum yield in the 200 nm band was found to be ∼1%, much lower than reported for aqueous chemistry. A companion paper presents an analysis of the change in isotopic composition of snowpack nitrate based on the same samples as in this study.

  11. Quantum information and computation for chemistry

    CERN Document Server

    Kais, Sabre; Rice, Stuart A

    2014-01-01

    Examines the intersection of quantum information and chemical physics The Advances in Chemical Physics series is dedicated to reviewing new and emerging topics as well as the latest developments in traditional areas of study in the field of chemical physics. Each volume features detailed comprehensive analyses coupled with individual points of view that integrate the many disciplines of science that are needed for a full understanding of chemical physics. This volume of the series explores the latest research findings, applications, and new research paths from the quantum information science

  12. A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]urilGuest Binding Interactions

    Czech Academy of Sciences Publication Activity Database

    Hostaš, Jiří; Sigwalt, D.; Šekutor, M.; Ajani, Haresh; Dubecký, M.; Řezáč, Jan; Zavalij, P. Y.; Cao, L.; Wohlschlager, Ch.; Mlinaric-Majerski, K.; Isaacs, L.; Glaser, R.; Hobza, Pavel

    2016-01-01

    Roč. 22, č. 48 (2016), s. 17226-17238 ISSN 0947-6539 R&D Projects: GA ČR(CZ) GBP208/12/G016 Institutional support: RVO:61388963 Keywords : adamantane-/diamantane-skeleton guests * biomimetic complexes * BLYP-D3 quantum mechanical calculations * cucurbit[n]uril * host-guest complexes * primary ammonium loops Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.317, year: 2016

  13. Role of Precursor-Conversion Chemistry in the Crystal-Phase Control of Catalytically Grown Colloidal Semiconductor Quantum Wires.

    Science.gov (United States)

    Wang, Fudong; Buhro, William E

    2017-12-26

    Crystal-phase control is one of the most challenging problems in nanowire growth. We demonstrate that, in the solution-phase catalyzed growth of colloidal cadmium telluride (CdTe) quantum wires (QWs), the crystal phase can be controlled by manipulating the reaction chemistry of the Cd precursors and tri-n-octylphosphine telluride (TOPTe) to favor the production of either a CdTe solute or Te, which consequently determines the composition and (liquid or solid) state of the Bi x Cd y Te z catalyst nanoparticles. Growth of single-phase (e.g., wurtzite) QWs is achieved only from solid catalysts (y ≪ z) that enable the solution-solid-solid growth of the QWs, whereas the liquid catalysts (y ≈ z) fulfill the solution-liquid-solid growth of the polytypic QWs. Factors that affect the precursor-conversion chemistry are systematically accounted for, which are correlated with a kinetic study of the composition and state of the catalyst nanoparticles to understand the mechanism. This work reveals the role of the precursor-reaction chemistry in the crystal-phase control of catalytically grown colloidal QWs, opening the possibility of growing phase-pure QWs of other compositions.

  14. Stimulated Raman adiabatic passage in physics, chemistry, and beyond

    Science.gov (United States)

    Vitanov, Nikolay V.; Rangelov, Andon A.; Shore, Bruce W.; Bergmann, Klaas

    2017-01-01

    The technique of stimulated Raman adiabatic passage (STIRAP), which allows efficient and selective population transfer between quantum states without suffering loss due to spontaneous emission, was introduced in 1990 by Gaubatz et al.. Since then STIRAP has emerged as an enabling methodology with widespread successful applications in many fields of physics, chemistry, and beyond. This article reviews the many applications of STIRAP emphasizing the developments since 2001, the time when the last major review on the topic was written (Vitanov, Fleischhauer et al.). A brief introduction into the theory of STIRAP and the early applications for population transfer within three-level systems is followed by the discussion of several extensions to multilevel systems, including multistate chains and tripod systems. The main emphasis is on the wide range of applications in atomic and molecular physics (including atom optics, cavity quantum electrodynamics, formation of ultracold molecules, etc.), quantum information (including single- and two-qubit gates, entangled-state preparation, etc.), solid-state physics (including processes in doped crystals, nitrogen-vacancy centers, superconducting circuits, semiconductor quantum dots and wells), and even some applications in classical physics (including waveguide optics, polarization optics, frequency conversion, etc.). Promising new prospects for STIRAP are also presented (including processes in optomechanics, precision experiments, detection of parity violation in molecules, spectroscopy of core-nonpenetrating Rydberg states, population transfer with x-ray pulses, etc.).

  15. General chemistry

    International Nuclear Information System (INIS)

    Kwon, Yeong Sik; Lee, Dong Seop; Ryu, Haung Ryong; Jang, Cheol Hyeon; Choi, Bong Jong; Choi, Sang Won

    1993-07-01

    The book concentrates on the latest general chemistry, which is divided int twenty-three chapters. It deals with basic conception and stoichiometry, nature of gas, structure of atoms, quantum mechanics, symbol and structure of an electron of ion and molecule, chemical thermodynamics, nature of solid, change of state and liquid, properties of solution, chemical equilibrium, solution and acid-base, equilibrium of aqueous solution, electrochemistry, chemical reaction speed, molecule spectroscopy, hydrogen, oxygen and water, metallic atom; 1A, IIA, IIIA, carbon and atom IVA, nonmetal atom and an inert gas, transition metals, lanthanons, and actinoids, nuclear properties and radioactivity, biochemistry and environment chemistry.

  16. Application of the CRAY-1 for quantum chemistry calculations

    International Nuclear Information System (INIS)

    Saunders, V.R.; Guest, M.F.

    1982-01-01

    The following steps in a typical quantum chemistry calculation will be considered: 1. Gaussian integrals evaluation. 2. Hartree-Fock computation of an uncorrelated wavefunction. 3. 4-index transformation of two-electron integrals. 4. Configuration interaction calculations of a correlated wavefunction. In all the above steps we have found that algorithms may be devised which formulate the problem as being dominated by a series of matrix multiplications: R=AB, where A (or B) is sparse. A routine for performing the sparse matrix multiply has been prepared with a maximum measured performance of 147 M flops. When this routine is used in our applications packages, overall performance of approximately 50, 100 and 120 M flops are observed for steps 1, 3 and 4, respectively. The result in step 2 is not so successful, as effective implementation of the matrix multiplication requires efficient performance of data gather and scatter sequences (not vectorisable on the CRAY-1), and a performance of 10 M flops is observed. The importance of gather/scatter sequences in such operations as file sorting is pointed out. The present performance is compared with that previously obtained on CDC 7600 equipment and from this data we deduce the cost-effectiveness of the CRAY-1 in our field. (orig.)

  17. Application of quantum dots as analytical tools in automated chemical analysis: A review

    International Nuclear Information System (INIS)

    Frigerio, Christian; Ribeiro, David S.M.; Rodrigues, S. Sofia M.; Abreu, Vera L.R.G.; Barbosa, João A.C.; Prior, João A.V.; Marques, Karine L.; Santos, João L.M.

    2012-01-01

    Highlights: ► Review on quantum dots application in automated chemical analysis. ► Automation by using flow-based techniques. ► Quantum dots in liquid chromatography and capillary electrophoresis. ► Detection by fluorescence and chemiluminescence. ► Electrochemiluminescence and radical generation. - Abstract: Colloidal semiconductor nanocrystals or quantum dots (QDs) are one of the most relevant developments in the fast-growing world of nanotechnology. Initially proposed as luminescent biological labels, they are finding new important fields of application in analytical chemistry, where their photoluminescent properties have been exploited in environmental monitoring, pharmaceutical and clinical analysis and food quality control. Despite the enormous variety of applications that have been developed, the automation of QDs-based analytical methodologies by resorting to automation tools such as continuous flow analysis and related techniques, which would allow to take advantage of particular features of the nanocrystals such as the versatile surface chemistry and ligand binding ability, the aptitude to generate reactive species, the possibility of encapsulation in different materials while retaining native luminescence providing the means for the implementation of renewable chemosensors or even the utilisation of more drastic and even stability impairing reaction conditions, is hitherto very limited. In this review, we provide insights into the analytical potential of quantum dots focusing on prospects of their utilisation in automated flow-based and flow-related approaches and the future outlook of QDs applications in chemical analysis.

  18. Time-dependent quantum chemistry of laser driven many-electron molecules

    International Nuclear Information System (INIS)

    Nguyen-Dang, Thanh-Tung; Couture-Bienvenue, Étienne; Viau-Trudel, Jérémy; Sainjon, Amaury

    2014-01-01

    A Time-Dependent Configuration Interaction approach using multiple Feshbach partitionings, corresponding to multiple ionization stages of a laser-driven molecule, has recently been proposed [T.-T. Nguyen-Dang and J. Viau-Trudel, J. Chem. Phys. 139, 244102 (2013)]. To complete this development toward a fully ab-initio method for the calculation of time-dependent electronic wavefunctions of an N-electron molecule, we describe how tools of multiconfiguration quantum chemistry such as the management of the configuration expansion space using Graphical Unitary Group Approach concepts can be profitably adapted to the new context, that of time-resolved electronic dynamics, as opposed to stationary electronic structure. The method is applied to calculate the detailed, sub-cycle electronic dynamics of BeH 2 , treated in a 3–21G bound-orbital basis augmented by a set of orthogonalized plane-waves representing continuum-type orbitals, including its ionization under an intense λ = 800 nm or λ = 80 nm continuous-wave laser field. The dynamics is strongly non-linear at the field-intensity considered (I ≃ 10 15 W/cm 2 ), featuring important ionization of an inner-shell electron and strong post-ionization bound-electron dynamics

  19. Molecular quantum dynamics. From theory to applications

    International Nuclear Information System (INIS)

    Gatti, Fabien

    2014-01-01

    An educational and accessible introduction to the field of molecular quantum dynamics. Illustrates the importance of the topic for broad areas of science: from astrophysics and the physics of the atmosphere, over elementary processes in chemistry, to biological processes. Presents chosen examples of striking applications, highlighting success stories, summarized by the internationally renowned experts. Including a foreword by Lorenz Cederbaum (University Heidelberg, Germany). This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book ''Molecular Quantum Dynamics'' offers them an accessible introduction. Although the

  20. Molecular quantum dynamics. From theory to applications

    Energy Technology Data Exchange (ETDEWEB)

    Gatti, Fabien (ed.) [Montpellier 2 Univ. (France). Inst. Charles Gerhardt - CNRS 5253

    2014-09-01

    An educational and accessible introduction to the field of molecular quantum dynamics. Illustrates the importance of the topic for broad areas of science: from astrophysics and the physics of the atmosphere, over elementary processes in chemistry, to biological processes. Presents chosen examples of striking applications, highlighting success stories, summarized by the internationally renowned experts. Including a foreword by Lorenz Cederbaum (University Heidelberg, Germany). This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book ''Molecular Quantum Dynamics'' offers them an accessible

  1. Methodological testing: Are fast quantum computers illusions?

    Energy Technology Data Exchange (ETDEWEB)

    Meyer, Steven [Tachyon Design Automation, San Francisco, CA (United States)

    2013-07-01

    Popularity of the idea for computers constructed from the principles of QM started with Feynman's 'Lectures On Computation', but he called the idea crazy and dependent on statistical mechanics. In 1987, Feynman published a paper in 'Quantum Implications - Essays in Honor of David Bohm' on negative probabilities which he said gave him cultural shock. The problem with imagined fast quantum computers (QC) is that speed requires both statistical behavior and truth of the mathematical formalism. The Swedish Royal Academy 2012 Nobel Prize in physics press release touted the discovery of methods to control ''individual quantum systems'', to ''measure and control very fragile quantum states'' which enables ''first steps towards building a new type of super fast computer based on quantum physics.'' A number of examples where widely accepted mathematical descriptions have turned out to be problematic are examined: Problems with the use of Oracles in P=NP computational complexity, Paul Finsler's proof of the continuum hypothesis, and Turing's Enigma code breaking versus William tutte's Colossus. I view QC research as faith in computational oracles with wished for properties. Arther Fine's interpretation in 'The Shaky Game' of Einstein's skepticism toward QM is discussed. If Einstein's reality as space-time curvature is correct, then space-time computers will be the next type of super fast computer.

  2. Recent development in computational actinide chemistry

    International Nuclear Information System (INIS)

    Li Jun

    2008-01-01

    Ever since the Manhattan project in World War II, actinide chemistry has been essential for nuclear science and technology. Yet scientists still seek the ability to interpret and predict chemical and physical properties of actinide compounds and materials using first-principle theory and computational modeling. Actinide compounds are challenging to computational chemistry because of their complicated electron correlation effects and relativistic effects, including spin-orbit coupling effects. There have been significant developments in theoretical studies on actinide compounds in the past several years. The theoretical capabilities coupled with new experimental characterization techniques now offer a powerful combination for unraveling the complexities of actinide chemistry. In this talk, we will provide an overview of our own research in this field, with particular emphasis on applications of relativistic density functional and ab initio quantum chemical methods to the geometries, electronic structures, spectroscopy and excited-state properties of small actinide molecules such as CUO and UO 2 and some large actinide compounds relevant to separation and environment science. The performance of various density functional approaches and wavefunction theory-based electron correlation methods will be compared. The results of computational modeling on the vibrational, electronic, and NMR spectra of actinide compounds will be briefly discussed as well [1-4]. We will show that progress in relativistic quantum chemistry, computer hardware and computational chemistry software has enabled computational actinide chemistry to emerge as a powerful and predictive tool for research in actinide chemistry. (authors)

  3. Automated quantum chemistry based molecular dynamics simulations of electron ionization induced fragmentations of the nucleobases Uracil, Thymine, Cytosine, and Guanine.

    Science.gov (United States)

    Grimme, Stefan; Bauer, Christopher Alexander

    2015-01-01

    The gas-phase decomposition pathways of electron ionization (EI)-induced radical cations of the nucleobases uracil, thymine, cytosine, and guanine are investigated by means of mixed quantum-classical molecular dynamics. No preconceived fragmentation channels are used in the calculations. The results compare well to a plethora of experimental and theoretical data for these important biomolecules. With our combined stochastic and dynamic approach, one can access in an unbiased way the energetically available decomposition mechanisms. Additionally, we are able to separate the EI mass spectra of different tautomers of cytosine and guanine. Our method (previously termed quantum chemistry electron ionization mass spectra) reproduces free nucleobase experimental mass spectra well and provides detailed mechanistic in-sight into high-energy unimolecular decomposition processes.

  4. Photodissociation of ultracold diatomic strontium molecules with quantum state control.

    Science.gov (United States)

    McDonald, M; McGuyer, B H; Apfelbeck, F; Lee, C-H; Majewska, I; Moszynski, R; Zelevinsky, T

    2016-07-07

    Chemical reactions at ultracold temperatures are expected to be dominated by quantum mechanical effects. Although progress towards ultracold chemistry has been made through atomic photoassociation, Feshbach resonances and bimolecular collisions, these approaches have been limited by imperfect quantum state selectivity. In particular, attaining complete control of the ground or excited continuum quantum states has remained a challenge. Here we achieve this control using photodissociation, an approach that encodes a wealth of information in the angular distribution of outgoing fragments. By photodissociating ultracold (88)Sr2 molecules with full control of the low-energy continuum, we access the quantum regime of ultracold chemistry, observing resonant and nonresonant barrier tunnelling, matter-wave interference of reaction products and forbidden reaction pathways. Our results illustrate the failure of the traditional quasiclassical model of photodissociation and instead are accurately described by a quantum mechanical model. The experimental ability to produce well-defined quantum continuum states at low energies will enable high-precision studies of long-range molecular potentials for which accurate quantum chemistry models are unavailable, and may serve as a source of entangled states and coherent matter waves for a wide range of experiments in quantum optics.

  5. Recent computational chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Onishi, Taku [Department of Chemistry for Materials, and The Center of Ultimate Technology on nano-Electronics, Mie University (Japan); Center for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo (Norway)

    2015-12-31

    Now we can investigate quantum phenomena for the real materials and molecules, and can design functional materials by computation, due to the previous developments of quantum theory and calculation methods. As there still exist the limit and problem in theory, the cooperation between theory and computation is getting more important to clarify the unknown quantum mechanism, and discover more efficient functional materials. It would be next-generation standard. Finally, our theoretical methodology for boundary solid is introduced.

  6. Recent computational chemistry

    International Nuclear Information System (INIS)

    Onishi, Taku

    2015-01-01

    Now we can investigate quantum phenomena for the real materials and molecules, and can design functional materials by computation, due to the previous developments of quantum theory and calculation methods. As there still exist the limit and problem in theory, the cooperation between theory and computation is getting more important to clarify the unknown quantum mechanism, and discover more efficient functional materials. It would be next-generation standard. Finally, our theoretical methodology for boundary solid is introduced

  7. Quantum Dots Applied to Methodology on Detection of Pesticide and Veterinary Drug Residues.

    Science.gov (United States)

    Zhou, Jia-Wei; Zou, Xue-Mei; Song, Shang-Hong; Chen, Guan-Hua

    2018-02-14

    The pesticide and veterinary drug residues brought by large-scale agricultural production have become one of the issues in the fields of food safety and environmental ecological security. It is necessary to develop the rapid, sensitive, qualitative and quantitative methodology for the detection of pesticide and veterinary drug residues. As one of the achievements of nanoscience, quantum dots (QDs) have been widely used in the detection of pesticide and veterinary drug residues. In these methodology studies, the used QD-signal styles include fluorescence, chemiluminescence, electrochemical luminescence, photoelectrochemistry, etc. QDs can also be assembled into sensors with different materials, such as QD-enzyme, QD-antibody, QD-aptamer, and QD-molecularly imprinted polymer sensors, etc. Plenty of study achievements in the field of detection of pesticide and veterinary drug residues have been obtained from the different combinations among these signals and sensors. They are summarized in this paper to provide a reference for the QD application in the detection of pesticide and veterinary drug residues.

  8. A photoelectron imaging and quantum chemistry study of the deprotonated indole anion.

    Science.gov (United States)

    Parkes, Michael A; Crellin, Jonathan; Henley, Alice; Fielding, Helen H

    2018-05-29

    Indole is an important molecular motif in many biological molecules and exists in its deprotonated anionic form in the cyan fluorescent protein, an analogue of green fluorescent protein. However, the electronic structure of the deprotonated indole anion has been relatively unexplored. Here, we use a combination of anion photoelectron velocity-map imaging measurements and quantum chemistry calculations to probe the electronic structure of the deprotonated indole anion. We report vertical detachment energies (VDEs) of 2.45 ± 0.05 eV and 3.20 ± 0.05 eV, respectively. The value for D0 is in agreement with recent high-resolution measurements whereas the value for D1 is a new measurement. We find that the first electronically excited singlet state of the anion, S1(ππ*), lies above the VDE and has shape resonance character with respect to the D0 detachment continuum and Feshbach resonance character with respect to the D1 continuum.

  9. Quantum chemical analysis explains hemagglutinin peptide-MHC Class II molecule HLA-DRβ1*0101 interactions

    International Nuclear Information System (INIS)

    Cardenas, Constanza; Villaveces, Jose Luis; Bohorquez, Hugo; Llanos, Eugenio; Suarez, Carlos; Obregon, Mateo; Patarroyo, Manuel Elkin

    2004-01-01

    We present a new method to explore interactions between peptides and major histocompatibility complex (MHC) molecules using the resultant vector of the three principal multipole terms of the electrostatic field expansion. Being that molecular interactions are driven by electrostatic interactions, we applied quantum chemistry methods to better understand variations in the electrostatic field of the MHC Class II HLA-DRβ1*0101-HA complex. Multipole terms were studied, finding strong alterations of the field in Pocket 1 of this MHC molecule, and weak variations in other pockets, with Pocket 1 >> Pocket 4 > Pocket 9 ∼ Pocket 7 > Pocket 6. Variations produced by 'ideal' amino acids and by other occupying amino acids were compared. Two types of interactions were found in all pockets: a strong unspecific one (global interaction) and a weak specific interaction (differential interaction). Interactions in Pocket 1, the dominant pocket for this allele, are driven mainly by the quadrupole term, confirming the idea that aromatic rings are important in these interactions. Multipolar analysis is in agreement with experimental results, suggesting quantum chemistry methods as an adequate methodology to understand these interactions

  10. Accurate quantum chemical calculations

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

    1989-01-01

    An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.

  11. EVALUATING METRICS FOR GREEN CHEMISTRIES: INFORMATION AND CALCULATION NEEDS

    Science.gov (United States)

    Research within the U.S. EPA's National Risk Management Research Laboratory is developing a methodology for the evaluation of green chemistries. This methodology called GREENSCOPE (Gauging Reaction Effectiveness for the ENvironmental Sustainability of Chemistries with a multi-Ob...

  12. Principles of conjugating quantum dots to proteins via carbodiimide chemistry

    International Nuclear Information System (INIS)

    Song Fayi; Chan, Warren C W

    2011-01-01

    The covalent coupling of nanomaterials to bio-recognition molecules is a critical intermediate step in using nanomaterials for biology and medicine. Here we investigate the carbodiimide-mediated conjugation of fluorescent quantum dots to different proteins (e.g., immunoglobulin G, bovine serum albumin, and horseradish peroxidase). To enable these studies, we developed a simple method to isolate quantum dot bioconjugates from unconjugated quantum dots. The results show that the reactant concentrations and protein type will impact the overall number of proteins conjugated onto the surfaces of the quantum dots, homogeneity of the protein–quantum dot conjugate population, quantum efficiency, binding avidity, and enzymatic kinetics. We propose general principles that should be followed for the successful coupling of proteins to quantum dots.

  13. Solvent effects in chemistry

    CERN Document Server

    Buncel, Erwin

    2015-01-01

    This book introduces the concepts, theory and experimental knowledge concerning solvent effects on the rate and equilibrium of chemical reactions of all kinds.  It begins with basic thermodynamics and kinetics, building on this foundation to demonstrate how a more detailed understanding of these effects may be used to aid in determination of reaction mechanisms, and to aid in planning syntheses. Consideration is given to theoretical calculations (quantum chemistry, molecular dynamics, etc.), to statistical methods (chemometrics), and to modern day concerns such as ""green"" chemistry, where ut

  14. Physical Chemistry Chemical Kinetics and Reaction Mechanism

    CERN Document Server

    Trimm, Harold H

    2011-01-01

    Physical chemistry covers diverse topics, from biochemistry to materials properties to the development of quantum computers. Physical chemistry applies physics and math to problems that interest chemists, biologists, and engineers. Physical chemists use theoretical constructs and mathematical computations to understand chemical properties and describe the behavior of molecular and condensed matter. Their work involves manipulations of data as well as materials. Physical chemistry entails extensive work with sophisticated instrumentation and equipment as well as state-of-the-art computers. This

  15. Introduction to quantum mechanics a time-dependent perspective

    CERN Document Server

    Tannor, David J

    2007-01-01

    "Introduction to Quantum Mechanics" covers quantum mechanics from a time-dependent perspective in a unified way from beginning to end. Intended for upper-level undergraduate and graduate courses this text will change the way people think about and teach quantum mechanics in chemistry and physics departments.

  16. A DFT-Based Computational-Experimental Methodology for Synthetic Chemistry: Example of Application to the Catalytic Opening of Epoxides by Titanocene.

    Science.gov (United States)

    Jaraíz, Martín; Enríquez, Lourdes; Pinacho, Ruth; Rubio, José E; Lesarri, Alberto; López-Pérez, José L

    2017-04-07

    A novel DFT-based Reaction Kinetics (DFT-RK) simulation approach, employed in combination with real-time data from reaction monitoring instrumentation (like UV-vis, FTIR, Raman, and 2D NMR benchtop spectrometers), is shown to provide a detailed methodology for the analysis and design of complex synthetic chemistry schemes. As an example, it is applied to the opening of epoxides by titanocene in THF, a catalytic system with abundant experimental data available. Through a DFT-RK analysis of real-time IR data, we have developed a comprehensive mechanistic model that opens new perspectives to understand previous experiments. Although derived specifically from the opening of epoxides, the prediction capabilities of the model, built on elementary reactions, together with its practical side (reaction kinetics simulations of real experimental conditions) make it a useful simulation tool for the design of new experiments, as well as for the conception and development of improved versions of the reagents. From the perspective of the methodology employed, because both the computational (DFT-RK) and the experimental (spectroscopic data) components can follow the time evolution of several species simultaneously, it is expected to provide a helpful tool for the study of complex systems in synthetic chemistry.

  17. Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open-Shell Molecules.

    Science.gov (United States)

    Sugisaki, Kenji; Yamamoto, Satoru; Nakazawa, Shigeaki; Toyota, Kazuo; Sato, Kazunobu; Shiomi, Daisuke; Takui, Takeji

    2016-08-18

    Quantum computers are capable to efficiently perform full configuration interaction (FCI) calculations of atoms and molecules by using the quantum phase estimation (QPE) algorithm. Because the success probability of the QPE depends on the overlap between approximate and exact wave functions, efficient methods to prepare accurate initial guess wave functions enough to have sufficiently large overlap with the exact ones are highly desired. Here, we propose a quantum algorithm to construct the wave function consisting of one configuration state function, which is suitable for the initial guess wave function in QPE-based FCI calculations of open-shell molecules, based on the addition theorem of angular momentum. The proposed quantum algorithm enables us to prepare the wave function consisting of an exponential number of Slater determinants only by a polynomial number of quantum operations.

  18. Quantum-chemistry based calibration of the alkali metal cation series (Li(+)-Cs(+)) for large-scale polarizable molecular mechanics/dynamics simulations.

    Science.gov (United States)

    Dudev, Todor; Devereux, Mike; Meuwly, Markus; Lim, Carmay; Piquemal, Jean-Philip; Gresh, Nohad

    2015-02-15

    The alkali metal cations in the series Li(+)-Cs(+) act as major partners in a diversity of biological processes and in bioinorganic chemistry. In this article, we present the results of their calibration in the context of the SIBFA polarizable molecular mechanics/dynamics procedure. It relies on quantum-chemistry (QC) energy-decomposition analyses of their monoligated complexes with representative O-, N-, S-, and Se- ligands, performed with the aug-cc-pVTZ(-f) basis set at the Hartree-Fock level. Close agreement with QC is obtained for each individual contribution, even though the calibration involves only a limited set of cation-specific parameters. This agreement is preserved in tests on polyligated complexes with four and six O- ligands, water and formamide, indicating the transferability of the procedure. Preliminary extensions to density functional theory calculations are reported. © 2014 Wiley Periodicals, Inc.

  19. Some implications of the Hartree product treatment of the quantum nuclei in the ab initio nuclear–electronic orbital methodology

    Energy Technology Data Exchange (ETDEWEB)

    Gharabaghi, Masumeh [Faculty of Chemical and Petroleum Sciences, Shahid Beheshti University, G. C., Evin, Tehran, 19839, P.O. Box 19395-4716 (Iran, Islamic Republic of); Shahbazian, Shant, E-mail: chemist_shant@yahoo.com [Department of Physics, Shahid Beheshti University, G. C., Evin, Tehran, 19839, P.O. Box 19395-4716 (Iran, Islamic Republic of)

    2016-12-09

    In this letter the conceptual and computational implications of the Hartree product type nuclear wavefunction introduced recently within the context of the ab initio non-Born–Oppenheimer Nuclear–electronic orbital (NEO) methodology are considered. It is demonstrated that this wavefunction may imply a pseudo-adiabatic separation of the nuclei and electrons and each nucleus is conceived as a quantum oscillator while a non-Coulombic effective Hamiltonian is deduced for electrons. Using the variational principle this Hamiltonian is employed to derive a modified set of single-component Hartree–Fock equations which are equivalent to the multi-component version derived previously within the context of the NEO and, easy to be implemented computationally. - Highlights: • The Hartree product wavefunction is used for the quantum nuclei of a molecule. • With this wavefunction quantum nuclei may be conceived as quantum oscillators. • Using variational integral, non-Coulomb effective electronic Hamiltonian was derived. • A set of modified Hartree–Fock equations were derived from this Hamiltonian. • The derived equations are equivalent to the multi-component Hartree–Fock equations.

  20. Quantum control in infinite dimensions

    International Nuclear Information System (INIS)

    Karwowski, Witold; Vilela Mendes, R.

    2004-01-01

    Accurate control of quantum evolution is an essential requirement for quantum state engineering, laser chemistry, quantum information and quantum computing. Conditions of controllability for systems with a finite number of energy levels have been extensively studied. By contrast, results for controllability in infinite dimensions have been mostly negative, stating that full control cannot be achieved with a finite-dimensional control Lie algebra. Here we show that by adding a discrete operation to a Lie algebra it is possible to obtain full control in infinite dimensions with a small number of control operators

  1. Simulation of electronic structure Hamiltonians in a superconducting quantum computer architecture

    Energy Technology Data Exchange (ETDEWEB)

    Kaicher, Michael; Wilhelm, Frank K. [Theoretical Physics, Saarland University, 66123 Saarbruecken (Germany); Love, Peter J. [Department of Physics, Haverford College, Haverford, Pennsylvania 19041 (United States)

    2015-07-01

    Quantum chemistry has become one of the most promising applications within the field of quantum computation. Simulating the electronic structure Hamiltonian (ESH) in the Bravyi-Kitaev (BK)-Basis to compute the ground state energies of atoms/molecules reduces the number of qubit operations needed to simulate a single fermionic operation to O(log(n)) as compared to O(n) in the Jordan-Wigner-Transformation. In this work we will present the details of the BK-Transformation, show an example of implementation in a superconducting quantum computer architecture and compare it to the most recent quantum chemistry algorithms suggesting a constant overhead.

  2. Sol-Gel Chemistry for Carbon Dots.

    Science.gov (United States)

    Malfatti, Luca; Innocenzi, Plinio

    2018-03-14

    Carbon dots are an emerging class of carbon-based nanostructures produced by low-cost raw materials which exhibit a widely-tunable photoluminescence and a high quantum yield. The potential of these nanomaterials as a substitute of semiconductor quantum dots in optoelectronics and biomedicine is very high, however they need a customized chemistry to be integrated in host-guest systems or functionalized in core-shell structures. This review is focused on recent advances of the sol-gel chemistry applied to the C-dots technology. The surface modification, the fine tailoring of the chemical composition and the embedding into a complex nanostructured material are the main targets of combining sol-gel processing with C-dots chemistry. In addition, the synergistic effect of the sol-gel precursor combined with the C-dots contribute to modify the intrinsic chemo-physical properties of the dots, empowering the emission efficiency or enabling the tuning of the photoluminescence over a wide range of the visible spectrum. © 2018 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Investigating the Effect of Nanoscale Changes on the Chemistry and Energetics of Nanocrystals with a Novel Photoemission Spectroscopy Methodology

    Science.gov (United States)

    Liao, Michael W.

    This dissertation explores the effect of nanometer-scale changes in structure on the energetics of photocatalytic and photovoltaic materials. Of particular interest are semiconductor nanocrystals (NCs), which have interesting chemical properties that lead to novel structures and applications. Chief among these properties are quantum confinement and the high surface area-to-volume ratio, which allow for chemical tuning of the energetics and structure of NCs. This tunable energetic landscape has led to increasing application of NCs in various areas of research, including solar energy conversion, light-emitting diode technologies, and photocatalysis. However, spectroscopic methods to determine the energetics of NCs have not been well developed, due to chemical complexities of relevant NCs such as polydispersity, capping ligand effects, core-shell structures, and other chemical modifications. In this work, we demonstrate and expand the utility of photoelectron spectroscopy (PES) to probe the energetics of NCs by considering the physical processes that lead to background and secondary photoemission to enhance photoemission from the sample of interest. A new methodology for the interpretation of UP spectra was devised in order to emphasize the minute changes to the UP spectra line shape that arise from nanoscopic changes to the NCs. We applied various established subtractions that correct for photon source satellites, secondary photoelectrons, and substrate photoemission. We then investigated the effect of ligand surface coverage on the surface chemistry and density of states at the top of valence band (VB). We systematically removed ligands by increasing numbers of purification steps for two diameters of NCs and found that doing so increased photoemission density at the top of the VB, which is due to undercoordinated surface atoms. Deeper VB structure was also altered, possibly due to reorganization of the atoms in the NC. Using the new UPS interpretation methodology

  4. A perspective on quantum mechanics calculations in ADMET predictions.

    Science.gov (United States)

    Bowen, J Phillip; Güner, Osman F

    2013-01-01

    Understanding the molecular basis of drug action has been an important objective for pharmaceutical scientists. With the increasing speed of computers and the implementation of quantum chemistry methodologies, pharmacodynamic and pharmacokinetic problems have become more computationally tractable. Historically the former has been the focus of drug design, but within the last two decades efforts to understand the latter have increased. It takes about fifteen years and over $1 billion dollars for a drug to go from laboratory hit, through lead optimization, to final approval by the U.S. Food and Drug Administration. While the costs have increased substantially, the overall clinical success rate for a compound to emerge from clinical trials is approximately 10%. Most of the attrition rate can be traced to ADMET (absorption, distribution, metabolism, excretion, and toxicity) problems, which is a powerful impetus to study these issues at an earlier stage in drug discovery. Quantum mechanics offers pharmaceutical scientists the opportunity to investigate pharmacokinetic problems at the molecular level prior to laboratory preparation and testing. This review will provide a perspective on the use of quantum mechanics or a combination of quantum mechanics coupled with other classical methods in the pharmacokinetic phase of drug discovery. A brief overview of the essential features of theory will be discussed, and a few carefully selected examples will be given to highlight the computational methods.

  5. Quantum simulations with photons and polaritons merging quantum optics with condensed matter physics

    CERN Document Server

    2017-01-01

    This book reviews progress towards quantum simulators based on photonic and hybrid light-matter systems, covering theoretical proposals and recent experimental work. Quantum simulators are specially designed quantum computers. Their main aim is to simulate and understand complex and inaccessible quantum many-body phenomena found or predicted in condensed matter physics, materials science and exotic quantum field theories. Applications will include the engineering of smart materials, robust optical or electronic circuits, deciphering quantum chemistry and even the design of drugs. Technological developments in the fields of interfacing light and matter, especially in many-body quantum optics, have motivated recent proposals for quantum simulators based on strongly correlated photons and polaritons generated in hybrid light-matter systems. The latter have complementary strengths to cold atom and ion based simulators and they can probe for example out of equilibrium phenomena in a natural driven-dissipative sett...

  6. Theoretical chemistry advances and perspectives

    CERN Document Server

    Eyring, Henry

    1980-01-01

    Theoretical Chemistry: Advances and Perspectives, Volume 5 covers articles concerning all aspects of theoretical chemistry. The book discusses the mean spherical approximation for simple electrolyte solutions; the representation of lattice sums as Mellin-transformed products of theta functions; and the evaluation of two-dimensional lattice sums by number theoretic means. The text also describes an application of contour integration; a lattice model of quantum fluid; as well as the computational aspects of chemical equilibrium in complex systems. Chemists and physicists will find the book usef

  7. Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory.

    Science.gov (United States)

    Yanai, Takeshi; Kurashige, Yuki; Neuscamman, Eric; Chan, Garnet Kin-Lic

    2010-01-14

    We describe the joint application of the density matrix renormalization group and canonical transformation theory to multireference quantum chemistry. The density matrix renormalization group provides the ability to describe static correlation in large active spaces, while the canonical transformation theory provides a high-order description of the dynamic correlation effects. We demonstrate the joint theory in two benchmark systems designed to test the dynamic and static correlation capabilities of the methods, namely, (i) total correlation energies in long polyenes and (ii) the isomerization curve of the [Cu(2)O(2)](2+) core. The largest complete active spaces and atomic orbital basis sets treated by the joint DMRG-CT theory in these systems correspond to a (24e,24o) active space and 268 atomic orbitals in the polyenes and a (28e,32o) active space and 278 atomic orbitals in [Cu(2)O(2)](2+).

  8. Quantum Dots: Theory

    Energy Technology Data Exchange (ETDEWEB)

    Vukmirovic, Nenad; Wang, Lin-Wang

    2009-11-10

    This review covers the description of the methodologies typically used for the calculation of the electronic structure of self-assembled and colloidal quantum dots. These are illustrated by the results of their application to a selected set of physical effects in quantum dots.

  9. Numerical characteristics of quantum computer simulation

    Science.gov (United States)

    Chernyavskiy, A.; Khamitov, K.; Teplov, A.; Voevodin, V.; Voevodin, Vl.

    2016-12-01

    The simulation of quantum circuits is significantly important for the implementation of quantum information technologies. The main difficulty of such modeling is the exponential growth of dimensionality, thus the usage of modern high-performance parallel computations is relevant. As it is well known, arbitrary quantum computation in circuit model can be done by only single- and two-qubit gates, and we analyze the computational structure and properties of the simulation of such gates. We investigate the fact that the unique properties of quantum nature lead to the computational properties of the considered algorithms: the quantum parallelism make the simulation of quantum gates highly parallel, and on the other hand, quantum entanglement leads to the problem of computational locality during simulation. We use the methodology of the AlgoWiki project (algowiki-project.org) to analyze the algorithm. This methodology consists of theoretical (sequential and parallel complexity, macro structure, and visual informational graph) and experimental (locality and memory access, scalability and more specific dynamic characteristics) parts. Experimental part was made by using the petascale Lomonosov supercomputer (Moscow State University, Russia). We show that the simulation of quantum gates is a good base for the research and testing of the development methods for data intense parallel software, and considered methodology of the analysis can be successfully used for the improvement of the algorithms in quantum information science.

  10. Development and validation of an achievement test in introductory quantum mechanics: The Quantum Mechanics Visualization Instrument (QMVI)

    Science.gov (United States)

    Cataloglu, Erdat

    The purpose of this study was to construct a valid and reliable multiple-choice achievement test to assess students' understanding of core concepts of introductory quantum mechanics. Development of the Quantum Mechanics Visualization Instrument (QMVI) occurred across four successive semesters in 1999--2001. During this time 213 undergraduate and graduate students attending the Pennsylvania State University (PSU) at University Park and Arizona State University (ASU) participated in this development and validation study. Participating students were enrolled in four distinct groups of courses: Modern Physics, Undergraduate Quantum Mechanics, Graduate Quantum Mechanics, and Chemistry Quantum Mechanics. Expert panels of professors of physics experienced in teaching quantum mechanics courses and graduate students in physics and science education established the core content and assisted in the validating of successive versions of the 24-question QMVI. Instrument development was guided by procedures outlined in the Standards for Educational and Psychological Testing (AERA-APA-NCME, 1999). Data gathered in this study provided information used in the development of successive versions of the QMVI. Data gathered in the final phase of administration of the QMVI also provided evidence that the intended score interpretation of the QMVI achievement test is valid and reliable. A moderate positive correlation coefficient of 0.49 was observed between the students' QMVI scores and their confidence levels. Analyses of variance indicated that students' scores in Graduate Quantum Mechanics and Undergraduate Quantum Mechanics courses were significantly higher than the mean scores of students in Modern Physics and Chemistry Quantum Mechanics courses (p important factor for students in acquiring a successful understanding of quantum mechanics.

  11. GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations.

    Science.gov (United States)

    Maia, Julio Daniel Carvalho; Urquiza Carvalho, Gabriel Aires; Mangueira, Carlos Peixoto; Santana, Sidney Ramos; Cabral, Lucidio Anjos Formiga; Rocha, Gerd B

    2012-09-11

    In this study, we present some modifications in the semiempirical quantum chemistry MOPAC2009 code that accelerate single-point energy calculations (1SCF) of medium-size (up to 2500 atoms) molecular systems using GPU coprocessors and multithreaded shared-memory CPUs. Our modifications consisted of using a combination of highly optimized linear algebra libraries for both CPU (LAPACK and BLAS from Intel MKL) and GPU (MAGMA and CUBLAS) to hasten time-consuming parts of MOPAC such as the pseudodiagonalization, full diagonalization, and density matrix assembling. We have shown that it is possible to obtain large speedups just by using CPU serial linear algebra libraries in the MOPAC code. As a special case, we show a speedup of up to 14 times for a methanol simulation box containing 2400 atoms and 4800 basis functions, with even greater gains in performance when using multithreaded CPUs (2.1 times in relation to the single-threaded CPU code using linear algebra libraries) and GPUs (3.8 times). This degree of acceleration opens new perspectives for modeling larger structures which appear in inorganic chemistry (such as zeolites and MOFs), biochemistry (such as polysaccharides, small proteins, and DNA fragments), and materials science (such as nanotubes and fullerenes). In addition, we believe that this parallel (GPU-GPU) MOPAC code will make it feasible to use semiempirical methods in lengthy molecular simulations using both hybrid QM/MM and QM/QM potentials.

  12. The world of quantum matter

    CERN Multimedia

    CERN. Geneva

    2006-01-01

    In my lecture series, I will present the recent spectacular advances in the field of quantum gases and macroscopic quantum physics. A variety of subjects will be covered including Bose condensates and degenerate Fermi gases, ultracold molecules and chemistry near absolute zero, Rydberg gases, single-atom manipulation, quantum information processing, as well as applications of cold atoms as precision targets. The topics of the lectures are: I. Physics near absolute zero II. Bose condensation and Fermi degeneracy III. Molecules, Rydberg gases and other exotic species IV. Single-atom manipulation, quantum information processing and ultracold atoms as targets in storage rings

  13. Witnessing eigenstates for quantum simulation of Hamiltonian spectra

    Science.gov (United States)

    Santagati, Raffaele; Wang, Jianwei; Gentile, Antonio A.; Paesani, Stefano; Wiebe, Nathan; McClean, Jarrod R.; Morley-Short, Sam; Shadbolt, Peter J.; Bonneau, Damien; Silverstone, Joshua W.; Tew, David P.; Zhou, Xiaoqi; O’Brien, Jeremy L.; Thompson, Mark G.

    2018-01-01

    The efficient calculation of Hamiltonian spectra, a problem often intractable on classical machines, can find application in many fields, from physics to chemistry. We introduce the concept of an “eigenstate witness” and, through it, provide a new quantum approach that combines variational methods and phase estimation to approximate eigenvalues for both ground and excited states. This protocol is experimentally verified on a programmable silicon quantum photonic chip, a mass-manufacturable platform, which embeds entangled state generation, arbitrary controlled unitary operations, and projective measurements. Both ground and excited states are experimentally found with fidelities >99%, and their eigenvalues are estimated with 32 bits of precision. We also investigate and discuss the scalability of the approach and study its performance through numerical simulations of more complex Hamiltonians. This result shows promising progress toward quantum chemistry on quantum computers. PMID:29387796

  14. Radiation chemistry in development and research of radiation biology

    International Nuclear Information System (INIS)

    Min Rui

    2010-01-01

    During the establishment and development of radiation biology, radiation chemistry acts like bridge which units the spatial and temporal insight coming from radiation physics with radiation biology. The theory, model, and methodology of radiation chemistry play an important role in promoting research and development of radiation biology. Following research development of radiation biology effects towards systems radiation biology the illustration and exploration both diversity of biological responses and complex process of biological effect occurring remain to need the theory, model, and methodology come from radiation chemistry. (authors)

  15. Estudo QSPR sobre os coeficientes de partição: descritores mecânico-quânticos e análise multivariada QSPR study on partition coefficients: quantum-mechanical descriptors and multivariate analysis

    Directory of Open Access Journals (Sweden)

    Edilson Grünheidt Borges

    2002-12-01

    Full Text Available Quantum chemistry and multivariate analysis were used to estimate the partition coefficients between n-octanol and water for a serie of 188 compounds, with the values of the q 2 until 0.86 for crossvalidation test. The quantum-mechanical descriptors are obtained with ab initio calculation, using the solvation effects of the Polarizable Continuum Method. Two different Hartree-Fock bases were used, and two different ways for simulating solvent cavity formation. The results for each of the cases were analised, and each methodology proposed is indicated for particular case.

  16. Bridging quantum chemistry and nuclear structure theory: Coupled-cluster calculations for closed- and open-shell nuclei

    International Nuclear Information System (INIS)

    Piecuch, Piotr; Wloch, Marta; Gour, Jeffrey R.; Dean, David J.; Papenbrock, Thomas; Hjorth-Jensen, Morten

    2005-01-01

    We review basic elements of the single-reference coupled-cluster theory and discuss large scale ab initio calculations of ground and excited states of 15O, 16O, and 17O using coupled-cluster methods and algorithms developed in quantum chemistry. By using realistic two-body interactions and the renormalized form of the Hamiltonian obtained with a no-core G-matrix approach, we obtain the converged results for 16O and promising preliminary results for 15O and 17O at the level of two-body interactions. The calculated properties other than energies include matter density, charge radius, and charge form factor. The relatively low costs of coupled-cluster calculations, which are characterized by the low-order polynomial scaling with the system size, enable us to probe large model spaces with up to 7 or 8 major oscillator shells, for which non-truncated shell-model calculations for nuclei with A = 15 17 active particles are presently not possible. We argue that the use of coupled-cluster methods and computer algorithms developed by quantum chemists to calculate properties of nuclei is an important step toward the development of accurate and affordable many-body theories that cross the boundaries of various physical sciences

  17. Consistent Quantum Theory

    Science.gov (United States)

    Griffiths, Robert B.

    2001-11-01

    Quantum mechanics is one of the most fundamental yet difficult subjects in physics. Nonrelativistic quantum theory is presented here in a clear and systematic fashion, integrating Born's probabilistic interpretation with Schrödinger dynamics. Basic quantum principles are illustrated with simple examples requiring no mathematics beyond linear algebra and elementary probability theory. The quantum measurement process is consistently analyzed using fundamental quantum principles without referring to measurement. These same principles are used to resolve several of the paradoxes that have long perplexed physicists, including the double slit and Schrödinger's cat. The consistent histories formalism used here was first introduced by the author, and extended by M. Gell-Mann, J. Hartle and R. Omnès. Essential for researchers yet accessible to advanced undergraduate students in physics, chemistry, mathematics, and computer science, this book is supplementary to standard textbooks. It will also be of interest to physicists and philosophers working on the foundations of quantum mechanics. Comprehensive account Written by one of the main figures in the field Paperback edition of successful work on philosophy of quantum mechanics

  18. What History Tells Us about the Distinct Nature of Chemistry.

    Science.gov (United States)

    Chang, Hasok

    2017-11-01

    Attention to the history of chemistry can help us recognise the characteristics of chemistry that have helped to maintain it as a separate scientific discipline with a unique identity. Three such features are highlighted in this paper. First, chemistry has maintained a distinct type of theoretical thinking, independent from that of physics even in the era of quantum chemistry. Second, chemical research has always been shaped by its ineliminable practical relevance and usefulness. Third, the lived experience of chemistry, spanning the laboratory, the classroom and everyday life, is distinctive in its multidimensional sensuousness. Furthermore, I argue that the combination of these three features makes chemistry an exemplary science.

  19. Performance Optimization of Tensor Contraction Expressions for Many Body Methods in Quantum Chemistry

    International Nuclear Information System (INIS)

    Hartono, Albert; Lu, Qingda; Henretty, Thomas; Krishnamoorthy, Sriram; Zhang, Huaijian; Baumgartner, Gerald; Bernholdt, David E.; Nooijen, Marcel; Pitzer, Russell M.; Ramanujam, J.; Sadayappan, Ponnuswamy

    2009-01-01

    Complex tensor contraction expressions arise in accurate electronic structure models in quantum chemistry, such as the coupled cluster method. This paper addresses two complementary aspects of performance optimization of such tensor contraction expressions. Transformations using algebraic properties of commutativity and associativity can be used to significantly decrease the number of arithmetic operations required for evaluation of these expressions. The identification of common subexpressions among a set of tensor contraction expressions can result in a reduction of the total number of operations required to evaluate the tensor contractions. The first part of the paper describes an effective algorithm for operation minimization with common subexpression identification and demonstrates its effectiveness on tensor contraction expressions for coupled cluster equations. The second part of the paper highlights the importance of data layout transformation in the optimization of tensor contraction computations on modern processors. A number of considerations such as minimization of cache misses and utilization of multimedia vector instructions are discussed. A library for efficient index permutation of multi-dimensional tensors is described and experimental performance data is provided that demonstrates its effectiveness.

  20. Performance Optimization of Tensor Contraction Expressions for Many Body Methods in Quantum Chemistry

    International Nuclear Information System (INIS)

    Krishnamoorthy, Sriram; Bernholdt, David E.; Pitzer, R.M.; Sadayappan, Ponnuswamy

    2009-01-01

    Complex tensor contraction expressions arise in accurate electronic structure models in quantum chemistry, such as the coupled cluster method. This paper addresses two complementary aspects of performance optimization of such tensor contraction expressions. Transformations using algebraic properties of commutativity and associativity can be used to significantly decrease the number of arithmetic operations required for evaluation of these expressions. The identification of common subexpressions among a set of tensor contraction expressions can result in a reduction of the total number of operations required to evaluate the tensor contractions. The first part of the paper describes an effective algorithm for operation minimization with common subexpression identification and demonstrates its effectiveness on tensor contraction expressions for coupled cluster equations. The second part of the paper highlights the importance of data layout transformation in the optimization of tensor contraction computations on modern processors. A number of considerations, such as minimization of cache misses and utilization of multimedia vector instructions, are discussed. A library for efficient index permutation of multidimensional tensors is described, and experimental performance data is provided that demonstrates its effectiveness.

  1. Quantum error correction for beginners

    International Nuclear Information System (INIS)

    Devitt, Simon J; Nemoto, Kae; Munro, William J

    2013-01-01

    Quantum error correction (QEC) and fault-tolerant quantum computation represent one of the most vital theoretical aspects of quantum information processing. It was well known from the early developments of this exciting field that the fragility of coherent quantum systems would be a catastrophic obstacle to the development of large-scale quantum computers. The introduction of quantum error correction in 1995 showed that active techniques could be employed to mitigate this fatal problem. However, quantum error correction and fault-tolerant computation is now a much larger field and many new codes, techniques, and methodologies have been developed to implement error correction for large-scale quantum algorithms. In response, we have attempted to summarize the basic aspects of quantum error correction and fault-tolerance, not as a detailed guide, but rather as a basic introduction. The development in this area has been so pronounced that many in the field of quantum information, specifically researchers who are new to quantum information or people focused on the many other important issues in quantum computation, have found it difficult to keep up with the general formalisms and methodologies employed in this area. Rather than introducing these concepts from a rigorous mathematical and computer science framework, we instead examine error correction and fault-tolerance largely through detailed examples, which are more relevant to experimentalists today and in the near future. (review article)

  2. Science Academies' Refresher Course in Quantum Mechanics Post ...

    Indian Academy of Sciences (India)

    Physics Dept

    2016-02-20

    Feb 20, 2016 ... Quantum Mechanics is essential for understanding Physics, Chemistry and even modern Biology. A brief outline of the course is as follows: Schrödinger equation, Hydrogen atom, mathematics of linear vector space, principles and postulates of quantum mechanics, angular momentum, perturbation theory.

  3. Superheavy Elements Challenge Experimental and Theoretical Chemistry

    CERN Document Server

    Zvára, I

    2003-01-01

    When reflecting on the story of superheavy elements, the an experimenter, acknowledges the role, which the predictions of nuclear and chemical theories have played in ongoing studies. Today, the problems of major interest for experimental chemistry are the studies of elements 112 and 114 including their chemical identification. Advanced quantum chemistry calculations of atoms and molecules would be of much help. First experiments with element 112 evidence that the metal is much more volatile and inert than mercury.

  4. Scalable Quantum Simulation of Molecular Energies

    Directory of Open Access Journals (Sweden)

    P. J. J. O’Malley

    2016-07-01

    Full Text Available We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen using two distinct quantum algorithms. First, we experimentally execute the unitary coupled cluster method using the variational quantum eigensolver. Our efficient implementation predicts the correct dissociation energy to within chemical accuracy of the numerically exact result. Second, we experimentally demonstrate the canonical quantum algorithm for chemistry, which consists of Trotterization and quantum phase estimation. We compare the experimental performance of these approaches to show clear evidence that the variational quantum eigensolver is robust to certain errors. This error tolerance inspires hope that variational quantum simulations of classically intractable molecules may be viable in the near future.

  5. Quantum Effects in Biological Systems

    CERN Document Server

    2016-01-01

    Since the last decade the study of quantum mechanical phenomena in biological systems has become a vibrant field of research. Initially sparked by evidence of quantum effects in energy transport that is instrumental for photosynthesis, quantum biology asks the question of how methods and models from quantum theory can help us to understand fundamental mechanisms in living organisms. This approach entails a paradigm change challenging the related disciplines: The successful framework of quantum theory is taken out of its low-temperature, microscopic regimes and applied to hot and dense macroscopic environments, thereby extending the toolbox of biology and biochemistry at the same time. The Quantum Effects in Biological Systems conference is a platform for researchers from biology, chemistry and physics to present and discuss the latest developments in the field of quantum biology. After meetings in Lisbon (2009), Harvard (2010), Ulm (2011), Berkeley (2012), Vienna (2013), Singapore (2014) and Florence (2015),...

  6. Impact of Surface Functionalization on the Quantum Coherence of Nitrogen-Vacancy Centers in Nanodiamonds.

    Science.gov (United States)

    Ryan, Robert G; Stacey, Alastair; O'Donnell, Kane M; Ohshima, Takeshi; Johnson, Brett C; Hollenberg, Lloyd C L; Mulvaney, Paul; Simpson, David A

    2018-04-18

    Nanoscale quantum probes such as the nitrogen-vacancy (NV) center in diamonds have demonstrated remarkable sensing capabilities over the past decade as control over fabrication and manipulation of these systems has evolved. The biocompatibility and rich surface chemistry of diamonds has added to the utility of these probes but, as the size of these nanoscale systems is reduced, the surface chemistry of diamond begins to impact the quantum properties of the NV center. In this work, we systematically study the effect of the diamond surface chemistry on the quantum coherence of the NV center in nanodiamonds (NDs) 50 nm in size. Our results show that a borane-reduced diamond surface can on average double the spin relaxation time of individual NV centers in nanodiamonds when compared to thermally oxidized surfaces. Using a combination of infrared and X-ray absorption spectroscopy techniques, we correlate the changes in quantum relaxation rates with the conversion of sp 2 carbon to C-O and C-H bonds on the diamond surface. These findings implicate double-bonded carbon species as a dominant source of spin noise for near surface NV centers. The link between the surface chemistry and quantum coherence indicates that through tailored engineering of the surface, the quantum properties and magnetic sensitivity of these nanoscale systems may approach that observed in bulk diamond.

  7. Spectroscopy and Chemistry of Cold Molecules

    Science.gov (United States)

    Momose, Takamasa

    2012-06-01

    Molecules at low temperatures are expected to behave quite differently from those at high temperatures because pronounced quantum effects emerge from thermal averages. Even at 10 K, a significant enhancement of reaction cross section is expected due to tunneling and resonance effects. Chemistry at this temperature is very important in order to understand chemical reactions in interstellar molecular clouds. At temperatures lower than 1 K, collisions and intermolecular interactions become qualitatively different from those at high temperatures because of the large thermal de Broglie wavelength of molecules. Collisions at these temperatures must be treated as the interference of molecular matter waves, but not as hard sphere collisions. A Bose-Einstein condensate is a significant state of matter as a result of coherent matter wave interaction. Especially, dense para-H_2 molecules are predicted to become a condensate even around 1 K. A convenient method to investigate molecules around 1 K is to dope molecules in cold matrices. Among various matrices, quantum hosts such as solid para-H_2 and superfluid He nano-droplets have been proven to be an excellent host for high-resolution spectroscopy. Rovibrational motion of molecules in these quantum hosts is well quantized on account of the weak interactions and the softness of quantum environment. The linewidths of infrared spectra of molecules in the quantum hosts are extremely narrow compared with those in other matrices. The sharp linewidths allow us to resolve fine spectral structures originated in subtle interactions between guest and host molecules. In this talk, I will describe how the splitting and lineshape of high-resolution spectra of molecules in quantum hosts give us new information on the static and dynamical interactions of molecules in quantum medium. The topics include dynamical response of superfluid environment upon rotational excitation, and possible superfluid phase of para-H_2 clusters. I will also

  8. Quantum mechanics with applications to nanotechnology and information science

    CERN Document Server

    Band, Yehuda B

    2013-01-01

    Quantum mechanics transcends and supplants classical mechanics at the atomic and subatomic levels. It provides the underlying framework for many subfields of physics, chemistry and materials science, including condensed matter physics, atomic physics, molecular physics, quantum chemistry, particle physics, and nuclear physics. It is the only way we can understand the structure of materials, from the semiconductors in our computers to the metal in our automobiles. It is also the scaffolding supporting much of nanoscience and nanotechnology. The purpose of this book is to present the fundamentals of quantum theory within a modern perspective, with emphasis on applications to nanoscience and nanotechnology, and information-technology. As the frontiers of science have advanced, the sort of curriculum adequate for students in the sciences and engineering twenty years ago is no longer satisfactory today. Hence, the emphasis on new topics that are not included in older reference texts, such as quantum information th...

  9. Methodology for bus layout for topological quantum error correcting codes

    Energy Technology Data Exchange (ETDEWEB)

    Wosnitzka, Martin; Pedrocchi, Fabio L.; DiVincenzo, David P. [RWTH Aachen University, JARA Institute for Quantum Information, Aachen (Germany)

    2016-12-15

    Most quantum computing architectures can be realized as two-dimensional lattices of qubits that interact with each other. We take transmon qubits and transmission line resonators as promising candidates for qubits and couplers; we use them as basic building elements of a quantum code. We then propose a simple framework to determine the optimal experimental layout to realize quantum codes. We show that this engineering optimization problem can be reduced to the solution of standard binary linear programs. While solving such programs is a NP-hard problem, we propose a way to find scalable optimal architectures that require solving the linear program for a restricted number of qubits and couplers. We apply our methods to two celebrated quantum codes, namely the surface code and the Fibonacci code. (orig.)

  10. Problems and solutions in quantum chemistry and physics

    CERN Document Server

    Johnson, Charles S

    1988-01-01

    Unusually varied problems, with detailed solutions, cover quantum mechanics, wave mechanics, angular momentum, molecular spectroscopy, scattering theory, more. 280 problems, plus 139 supplementary exercises.

  11. Assessing Advanced High School and Undergraduate Students' Thinking Skills: The Chemistry--From the Nanoscale to Microelectronics Module

    Science.gov (United States)

    Dori, Yehudit Judy; Dangur, Vered; Avargil, Shirly; Peskin, Uri

    2014-01-01

    Chemistry students in Israel have two options for studying chemistry: basic or honors (advanced placement). For instruction in high school honors chemistry courses, we developed a module focusing on abstract topics in quantum mechanics: Chemistry--From the Nanoscale to Microelectronics. The module adopts a visual-conceptual approach, which…

  12. Theoretical and quantum mechanics fundamentals for chemists

    CERN Document Server

    Ivanov, Stefan

    2006-01-01

    Provides the basics of theoretical and quantum mechanics in one place and emphasizes the continuity between themUniquely presented to be used for self-taught courses covering theoretical and quantum mechanicsEach chapter includes a detailed outline, a summary, self-assessment questions for which answers can be found in the textInvaluable for chemistry undergraduate and graduate students, chemists, other non-physical scientists, engineering students of modern techniques and technology, specialists who need a better understanding of quantum mechanics.

  13. Picture this: The value of multiple visual representations for student learning of quantum concepts in general chemistry

    Science.gov (United States)

    Allen, Emily Christine

    Mental models for scientific learning are often defined as, "cognitive tools situated between experiments and theories" (Duschl & Grandy, 2012). In learning, these cognitive tools are used to not only take in new information, but to help problem solve in new contexts. Nancy Nersessian (2008) describes a mental model as being "[loosely] characterized as a representation of a system with interactive parts with representations of those interactions. Models can be qualitative, quantitative, and/or simulative (mental, physical, computational)" (p. 63). If conceptual parts used by the students in science education are inaccurate, then the resulting model will not be useful. Students in college general chemistry courses are presented with multiple abstract topics and often struggle to fit these parts into complete models. This is especially true for topics that are founded on quantum concepts, such as atomic structure and molecular bonding taught in college general chemistry. The objectives of this study were focused on how students use visual tools introduced during instruction to reason with atomic and molecular structure, what misconceptions may be associated with these visual tools, and how visual modeling skills may be taught to support students' use of visual tools for reasoning. The research questions for this study follow from Gilbert's (2008) theory that experts use multiple representations when reasoning and modeling a system, and Kozma and Russell's (2005) theory of representational competence levels. This study finds that as students developed greater command of their understanding of abstract quantum concepts, they spontaneously provided additional representations to describe their more sophisticated models of atomic and molecular structure during interviews. This suggests that when visual modeling with multiple representations is taught, along with the limitations of the representations, it can assist students in the development of models for reasoning about

  14. FPS scientific and supercomputers computers in chemistry

    International Nuclear Information System (INIS)

    Curington, I.J.

    1987-01-01

    FPS Array Processors, scientific computers, and highly parallel supercomputers are used in nearly all aspects of compute-intensive computational chemistry. A survey is made of work utilizing this equipment, both published and current research. The relationship of the computer architecture to computational chemistry is discussed, with specific reference to Molecular Dynamics, Quantum Monte Carlo simulations, and Molecular Graphics applications. Recent installations of the FPS T-Series are highlighted, and examples of Molecular Graphics programs running on the FPS-5000 are shown

  15. Quantum mechanics

    CERN Document Server

    Ghosh, P K

    2014-01-01

    Quantum mechanics, designed for advanced undergraduate and graduate students of physics, mathematics and chemistry, provides a concise yet self-contained introduction to the formal framework of quantum mechanics, its application to physical problems and the interpretation of the theory. Starting with a review of some of the necessary mathematics, the basic concepts are carefully developed in the text. After building a general formalism, detailed treatment of the standard material - the harmonic oscillator, the hydrogen atom, angular momentum theory, symmetry transformations, approximation methods, identical particle and many-particle systems, and scattering theory - is presented. The concluding chapter discusses the interpretation of quantum mechanics. Some of the important topics discussed in the book are the rigged Hilbert space, deformation quantization, path integrals, coherent states, geometric phases, decoherene, etc. This book is characterized by clarity and coherence of presentation.

  16. An Introduction to Quantum Theory

    Science.gov (United States)

    Greensite, Jeff

    2017-02-01

    Written in a lucid and engaging style, the author takes readers from an overview of classical mechanics and the historical development of quantum theory through to advanced topics. The mathematical aspects of quantum theory necessary for a firm grasp of the subject are developed in the early chapters, but an effort is made to motivate that formalism on physical grounds. Including animated figures and their respective Mathematica® codes, this book provides a complete and comprehensive text for students in physics, maths, chemistry and engineering needing an accessible introduction to quantum mechanics. Supplementary Mathematica codes available within Book Information

  17. Atmospheric Chemistry of (CF3)2CF-C≡N

    DEFF Research Database (Denmark)

    Andersen, Mads Peter Sulbæk; Kyte, Mildrid; Thirstrup Andersen, Simone

    2017-01-01

    FTIR/smog chamber experiments and ab initio quantum calculations were performed to investigate the atmospheric chemistry of (CF3)2CFCN, a proposed replacement compound for the industrially important sulfur hexafluoride, SF6. The present study determined k(Cl + (CF3)2CFCN) = (2.33 ± 0.87) × 10–17, k......(OH + (CF3)2CFCN) = (1.45 ± 0.25) × 10–15, and k(O3 + (CF3)2CFCN) ≤ 6 × 10–24 cm3 molecule–1 s–1, respectively, in 700 Torr of N2 or air diluent at 296 ± 2 K. The main atmospheric sink for (CF3)2CFCN was determined to be reaction with OH radicals. Quantum chemistry calculations, supported by experimental...

  18. Welcome to Quantum Science and Technology

    Science.gov (United States)

    Thew, Rob

    2016-03-01

    Quantum information science and related technologies now involve thousands of researchers worldwide, cutting across physics, chemistry, engineering, bioscience, applied mathematics and computer science, extending from fundamental science to novel applications and industry. This situation defines the scope and mission of Quantum Science and Technology, a new IOP journal serving the interests of this multidisciplinary field by publishing research of the highest quality and impact.

  19. Elucidating reaction mechanisms on quantum computers

    Science.gov (United States)

    Reiher, Markus; Wiebe, Nathan; Svore, Krysta M.; Wecker, Dave; Troyer, Matthias

    2017-01-01

    With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources. PMID:28674011

  20. Elucidating reaction mechanisms on quantum computers

    Science.gov (United States)

    Reiher, Markus; Wiebe, Nathan; Svore, Krysta M.; Wecker, Dave; Troyer, Matthias

    2017-07-01

    With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.

  1. Elucidating reaction mechanisms on quantum computers.

    Science.gov (United States)

    Reiher, Markus; Wiebe, Nathan; Svore, Krysta M; Wecker, Dave; Troyer, Matthias

    2017-07-18

    With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.

  2. DOE pushes for useful quantum computing

    Science.gov (United States)

    Cho, Adrian

    2018-01-01

    The U.S. Department of Energy (DOE) is joining the quest to develop quantum computers, devices that would exploit quantum mechanics to crack problems that overwhelm conventional computers. The initiative comes as Google and other companies race to build a quantum computer that can demonstrate "quantum supremacy" by beating classical computers on a test problem. But reaching that milestone will not mean practical uses are at hand, and the new $40 million DOE effort is intended to spur the development of useful quantum computing algorithms for its work in chemistry, materials science, nuclear physics, and particle physics. With the resources at its 17 national laboratories, DOE could play a key role in developing the machines, researchers say, although finding problems with which quantum computers can help isn't so easy.

  3. Optimal control and quantum simulations in superconducting quantum devices

    Energy Technology Data Exchange (ETDEWEB)

    Egger, Daniel J.

    2014-10-31

    Quantum optimal control theory is the science of steering quantum systems. In this thesis we show how to overcome the obstacles in implementing optimal control for superconducting quantum bits, a promising candidate for the creation of a quantum computer. Building such a device will require the tools of optimal control. We develop pulse shapes to solve a frequency crowding problem and create controlled-Z gates. A methodology is developed for the optimisation towards a target non-unitary process. We show how to tune-up control pulses for a generic quantum system in an automated way using a combination of open- and closed-loop optimal control. This will help scaling of quantum technologies since algorithms can calibrate control pulses far more efficiently than humans. Additionally we show how circuit QED can be brought to the novel regime of multi-mode ultrastrong coupling using a left-handed transmission line coupled to a right-handed one. We then propose to use this system as an analogue quantum simulator for the Spin-Boson model to show how dissipation arises in quantum systems.

  4. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

    Science.gov (United States)

    Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Wormit, Michael; Kussmann, Joerg; Lange, Adrian W.; Behn, Andrew; Deng, Jia; Feng, Xintian; Ghosh, Debashree; Goldey, Matthew; Horn, Paul R.; Jacobson, Leif D.; Kaliman, Ilya; Khaliullin, Rustam Z.; Kuś, Tomasz; Landau, Arie; Liu, Jie; Proynov, Emil I.; Rhee, Young Min; Richard, Ryan M.; Rohrdanz, Mary A.; Steele, Ryan P.; Sundstrom, Eric J.; Woodcock, H. Lee, III; Zimmerman, Paul M.; Zuev, Dmitry; Albrecht, Ben; Alguire, Ethan; Austin, Brian; Beran, Gregory J. O.; Bernard, Yves A.; Berquist, Eric; Brandhorst, Kai; Bravaya, Ksenia B.; Brown, Shawn T.; Casanova, David; Chang, Chun-Min; Chen, Yunqing; Chien, Siu Hung; Closser, Kristina D.; Crittenden, Deborah L.; Diedenhofen, Michael; DiStasio, Robert A., Jr.; Do, Hainam; Dutoi, Anthony D.; Edgar, Richard G.; Fatehi, Shervin; Fusti-Molnar, Laszlo; Ghysels, An; Golubeva-Zadorozhnaya, Anna; Gomes, Joseph; Hanson-Heine, Magnus W. D.; Harbach, Philipp H. P.; Hauser, Andreas W.; Hohenstein, Edward G.; Holden, Zachary C.; Jagau, Thomas-C.; Ji, Hyunjun; Kaduk, Benjamin; Khistyaev, Kirill; Kim, Jaehoon; Kim, Jihan; King, Rollin A.; Klunzinger, Phil; Kosenkov, Dmytro; Kowalczyk, Tim; Krauter, Caroline M.; Lao, Ka Un; Laurent, Adèle D.; Lawler, Keith V.; Levchenko, Sergey V.; Lin, Ching Yeh; Liu, Fenglai; Livshits, Ester; Lochan, Rohini C.; Luenser, Arne; Manohar, Prashant; Manzer, Samuel F.; Mao, Shan-Ping; Mardirossian, Narbe; Marenich, Aleksandr V.; Maurer, Simon A.; Mayhall, Nicholas J.; Neuscamman, Eric; Oana, C. Melania; Olivares-Amaya, Roberto; O'Neill, Darragh P.; Parkhill, John A.; Perrine, Trilisa M.; Peverati, Roberto; Prociuk, Alexander; Rehn, Dirk R.; Rosta, Edina; Russ, Nicholas J.; Sharada, Shaama M.; Sharma, Sandeep; Small, David W.; Sodt, Alexander; Stein, Tamar; Stück, David; Su, Yu-Chuan; Thom, Alex J. W.; Tsuchimochi, Takashi; Vanovschi, Vitalii; Vogt, Leslie; Vydrov, Oleg; Wang, Tao; Watson, Mark A.; Wenzel, Jan; White, Alec; Williams, Christopher F.; Yang, Jun; Yeganeh, Sina; Yost, Shane R.; You, Zhi-Qiang; Zhang, Igor Ying; Zhang, Xing; Zhao, Yan; Brooks, Bernard R.; Chan, Garnet K. L.; Chipman, Daniel M.; Cramer, Christopher J.; Goddard, William A., III; Gordon, Mark S.; Hehre, Warren J.; Klamt, Andreas; Schaefer, Henry F., III; Schmidt, Michael W.; Sherrill, C. David; Truhlar, Donald G.; Warshel, Arieh; Xu, Xin; Aspuru-Guzik, Alán; Baer, Roi; Bell, Alexis T.; Besley, Nicholas A.; Chai, Jeng-Da; Dreuw, Andreas; Dunietz, Barry D.; Furlani, Thomas R.; Gwaltney, Steven R.; Hsu, Chao-Ping; Jung, Yousung; Kong, Jing; Lambrecht, Daniel S.; Liang, WanZhen; Ochsenfeld, Christian; Rassolov, Vitaly A.; Slipchenko, Lyudmila V.; Subotnik, Joseph E.; Van Voorhis, Troy; Herbert, John M.; Krylov, Anna I.; Gill, Peter M. W.; Head-Gordon, Martin

    2015-01-01

    A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.

  5. Using machine learning and quantum chemistry descriptors to predict the toxicity of ionic liquids.

    Science.gov (United States)

    Cao, Lingdi; Zhu, Peng; Zhao, Yongsheng; Zhao, Jihong

    2018-06-15

    Large-scale application of ionic liquids (ILs) hinges on the advancement of designable and eco-friendly nature. Research of the potential toxicity of ILs towards different organisms and trophic levels is insufficient. Quantitative structure-activity relationships (QSAR) model is applied to evaluate the toxicity of ILs towards the leukemia rat cell line (ICP-81). The structures of 57 cations and 21 anions were optimized by quantum chemistry. The electrostatic potential surface area (S EP ) and charge distribution area (S σ-profile ) descriptors are calculated and used to predict the toxicity of ILs. The performance and predictive aptitude of extreme learning machine (ELM) model are analyzed and compared with those of multiple linear regression (MLR) and support vector machine (SVM) models. The highest R 2 and the lowest AARD% and RMSE of the training set, test set and total set for the ELM are observed, which validates the superior performance of the ELM than that of obtained by the MLR and SVM. The applicability domain of the model is assessed by the Williams plot. Copyright © 2018 Elsevier B.V. All rights reserved.

  6. Interactive Simulations to Support Quantum Mechanics Instruction for Chemistry Students

    Science.gov (United States)

    Kohnle, Antje; Benfield, Cory; Hahner, Georg; Paetkau, Mark

    2017-01-01

    The QuVis Quantum Mechanics Visualization Project provides freely available research-based interactive simulations with accompanying activities for the teaching and learning of quantum mechanics across a wide range of topics and levels. This article gives an overview of some of the simulations and describes their use in an introductory physical…

  7. Defect formation during chlorine-based dry etching and their effects on the electronic and structural properties of InP/InAsP quantum wells

    Energy Technology Data Exchange (ETDEWEB)

    Landesman, Jean-Pierre, E-mail: jean-pierre.landesman@univ-rennes1.fr [Institut de Physique de Rennes, CNRS-UMR 6251, Université Rennes 1, F-35042 Rennes (France); Jiménez, Juan; Torres, Alfredo [GdS Optronlab, Dpto. Fisica de la Materia Condensada, Universidad de Valladolid, 47011 Valladolid (Spain); Levallois, Christophe; Léger, Yoan; Beck, Alexandre [UMR FOTON, CNRS, INSA-Rennes, 20 avenue des buttes de Coësmes, F-35708 Rennes (France); Pommereau, Frédéric [III-V Lab, 1 Avenue Augustin Fresnel, RD128, F-91767 Palaiseau (France); Frigeri, Cesare [CNR-IMEM Istituto, Parco area delle Scienze 37/A, 43010 Parma (Italy); Rhallabi, Ahmed [Institut des Matériaux Jean-Rouxel, CNRS-UMR 6502, Université Nantes 1, F-44322 Nantes (France)

    2016-07-15

    The general objective is the investigation of the defects formed by dry etching tools such as those involved in the fabrication of photonic devices with III–V semiconductors. Emphasis is put on plasma exposures with chlorine-based chemistries. In addition to identifying these defects and describing their effects on the electro-optic and structural properties, the long-term target would be to predict the impact on the parameters of importance for photonic devices, and possibly include these predictions in their design. The work is first centered on explaining the experimental methodology. This methodology starts with the design and growth of a quantum well structure on indium phosphide, including ternary indium arsenide/phosphide quantum wells with graded arsenic/phosphor composition. These samples have then been characterized by luminescence methods (photo- and cathodoluminescence), high-resolution transmission electron microscopy, and secondary ion mass spectrometry. As one of the parameters of importance in this study, the authors have also included the doping level. The samples have been exposed to the etching plasmas for “short” durations that do not remove completely the quantum wells, but change their optical signature. No masking layer with lithographic features was involved as this work is purely oriented to study the interaction between the plasma and the samples. A significant difference in the luminescence spectra of the as-grown undoped and doped samples is observed. A mechanism describing the effect of the built-in electric field appearing as a consequence of the doping profile is proposed. This mechanism involves quantum confined Stark effect and electric-field induced carrier escape from the quantum wells. In the following part, the effects of exposure to various chlorine-based plasmas were explored. Differences are again observed between the undoped and doped samples, especially for chemistries containing silicon tetrachloride. Secondary ion

  8. Fundamentals of quantum mechanics

    CERN Document Server

    House, J E

    2017-01-01

    Fundamentals of Quantum Mechanics, Third Edition is a clear and detailed introduction to quantum mechanics and its applications in chemistry and physics. All required math is clearly explained, including intermediate steps in derivations, and concise review of the math is included in the text at appropriate points. Most of the elementary quantum mechanical models-including particles in boxes, rigid rotor, harmonic oscillator, barrier penetration, hydrogen atom-are clearly and completely presented. Applications of these models to selected “real world” topics are also included. This new edition includes many new topics such as band theory and heat capacity of solids, spectroscopy of molecules and complexes (including applications to ligand field theory), and small molecules of astrophysical interest.

  9. Integrating Free Computer Software in Chemistry and Biochemistry Instruction: An International Collaboration

    Science.gov (United States)

    Cedeno, David L.; Jones, Marjorie A.; Friesen, Jon A.; Wirtz, Mark W.; Rios, Luz Amalia; Ocampo, Gonzalo Taborda

    2010-01-01

    At the Universidad de Caldas, Manizales, Colombia, we used their new computer facilities to introduce chemistry graduate students to biochemical database mining and quantum chemistry calculations using freeware. These hands-on workshops allowed the students a strong introduction to easily accessible software and how to use this software to begin…

  10. Use of ab initio quantum chemical methods in battery technology

    Energy Technology Data Exchange (ETDEWEB)

    Deiss, E [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1997-06-01

    Ab initio quantum chemistry can nowadays predict physical and chemical properties of molecules and solids. An attempt should be made to use this tool more widely for predicting technologically favourable materials. To demonstrate the use of ab initio quantum chemistry in battery technology, the theoretical energy density (energy per volume of active electrode material) and specific energy (energy per mass of active electrode material) of a rechargeable lithium-ion battery consisting of a graphite electrode and a nickel oxide electrode has been calculated with this method. (author) 1 fig., 1 tab., 7 refs.

  11. Lee Pedersen’s work in theoretical and computational chemistry and biochemistry

    OpenAIRE

    Pedersen, Lee G

    2011-01-01

    Nature at the lab level in biology and chemistry can be described by the application of quantum mechanics. In many cases, a reasonable approximation to quantum mechanics is classical mechanics realized through Newton’s equations of motion. Dr. Pedersen began his career using quantum mechanics to describe the properties of small molecular complexes that could serve as models for biochemical systems. To describe large molecular systems required a drop-back to classical means and this led surpri...

  12. The formalisms of quantum mechanics an introduction

    CERN Document Server

    David, Francois

    2015-01-01

    These lecture notes present a concise and introductory, yet as far as possible coherent, view of the main formalizations of quantum mechanics and of quantum field theories, their interrelations and their theoretical foundations. The “standard” formulation of quantum mechanics (involving the Hilbert space of pure states, self-adjoint operators as physical observables, and the probabilistic interpretation given by the Born rule) on one hand, and the path integral and functional integral representations of probabilities amplitudes on the other, are the standard tools used in most applications of quantum theory in physics and chemistry. Yet, other mathematical representations of quantum mechanics sometimes allow better comprehension and justification of quantum theory. This text focuses on two of such representations: the algebraic formulation of quantum mechanics and the “quantum logic” approach. Last but not least, some emphasis will also be put on understanding the relation between quantum physics and ...

  13. A molecular quantum spin network controlled by a single qubit.

    Science.gov (United States)

    Schlipf, Lukas; Oeckinghaus, Thomas; Xu, Kebiao; Dasari, Durga Bhaktavatsala Rao; Zappe, Andrea; de Oliveira, Felipe Fávaro; Kern, Bastian; Azarkh, Mykhailo; Drescher, Malte; Ternes, Markus; Kern, Klaus; Wrachtrup, Jörg; Finkler, Amit

    2017-08-01

    Scalable quantum technologies require an unprecedented combination of precision and complexity for designing stable structures of well-controllable quantum systems on the nanoscale. It is a challenging task to find a suitable elementary building block, of which a quantum network can be comprised in a scalable way. We present the working principle of such a basic unit, engineered using molecular chemistry, whose collective control and readout are executed using a nitrogen vacancy (NV) center in diamond. The basic unit we investigate is a synthetic polyproline with electron spins localized on attached molecular side groups separated by a few nanometers. We demonstrate the collective readout and coherent manipulation of very few (≤ 6) of these S = 1/2 electronic spin systems and access their direct dipolar coupling tensor. Our results show that it is feasible to use spin-labeled peptides as a resource for a molecular qubit-based network, while at the same time providing simple optical readout of single quantum states through NV magnetometry. This work lays the foundation for building arbitrary quantum networks using well-established chemistry methods, which has many applications ranging from mapping distances in single molecules to quantum information processing.

  14. Designing, programming, and optimizing a (small) quantum computer

    Science.gov (United States)

    Svore, Krysta

    In 1982, Richard Feynman proposed to use a computer founded on the laws of quantum physics to simulate physical systems. In the more than thirty years since, quantum computers have shown promise to solve problems in number theory, chemistry, and materials science that would otherwise take longer than the lifetime of the universe to solve on an exascale classical machine. The practical realization of a quantum computer requires understanding and manipulating subtle quantum states while experimentally controlling quantum interference. It also requires an end-to-end software architecture for programming, optimizing, and implementing a quantum algorithm on the quantum device hardware. In this talk, we will introduce recent advances in connecting abstract theory to present-day real-world applications through software. We will highlight recent advancement of quantum algorithms and the challenges in ultimately performing a scalable solution on a quantum device.

  15. PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry.

    Science.gov (United States)

    Nakata, Maho; Shimazaki, Tomomi

    2017-06-26

    Large-scale molecular databases play an essential role in the investigation of various subjects such as the development of organic materials, in silico drug design, and data-driven studies with machine learning. We have developed a large-scale quantum chemistry database based on first-principles methods. Our database currently contains the ground-state electronic structures of 3 million molecules based on density functional theory (DFT) at the B3LYP/6-31G* level, and we successively calculated 10 low-lying excited states of over 2 million molecules via time-dependent DFT with the B3LYP functional and the 6-31+G* basis set. To select the molecules calculated in our project, we referred to the PubChem Project, which was used as the source of the molecular structures in short strings using the InChI and SMILES representations. Accordingly, we have named our quantum chemistry database project "PubChemQC" ( http://pubchemqc.riken.jp/ ) and placed it in the public domain. In this paper, we show the fundamental features of the PubChemQC database and discuss the techniques used to construct the data set for large-scale quantum chemistry calculations. We also present a machine learning approach to predict the electronic structure of molecules as an example to demonstrate the suitability of the large-scale quantum chemistry database.

  16. Introducing Scientific Literature to Honors General Chemistry Students: Teaching Information Literacy and the Nature of Research to First-Year Chemistry Students

    Science.gov (United States)

    Ferrer-Vinent, Ignacio J.; Bruehl, Margaret; Pan, Denise; Jones, Galin L.

    2015-01-01

    This paper describes the methodology and implementation of a case study introducing the scientific literature and creative experiment design to honors general chemistry laboratory students. The purpose of this study is to determine whether first-year chemistry students can develop information literacy skills while they engage with the primary…

  17. Synthesis, crystal structure, vibrational spectra and theoretical calculations of quantum chemistry of a potential antimicrobial Meldrum's acid derivative

    Science.gov (United States)

    Campelo, M. J. M.; Freire, P. T. C.; Mendes Filho, J.; de Toledo, T. A.; Teixeira, A. M. R.; da Silva, L. E.; Bento, R. R. F.; Faria, J. L. B.; Pizani, P. S.; Gusmão, G. O. M.; Coutinho, H. D. M.; Oliveira, M. T. A.

    2017-10-01

    A new derivative of Meldrum's acid 5-((5-chloropyridin-2-ylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CYMM) of molecular formula C12H11ClN2O4 was synthesized and structurally characterized using single crystal X-ray diffraction technique. The vibrational properties of the crystal were studied by Fourier Transform infrared (FT-IR), Fourier Transform Raman (FT-Raman) techniques and theoretical calculations of quantum chemistry using Density functional theory (DFT) and Density functional perturbation theory (DFPT). A comparison with experimental spectra allowed the assignment of all the normal modes. The descriptions of the normal modes were carried by means of potential energy distribution (PED). Additionally, analysis of the antimicrobial activity and antibiotic resistance modulatory activity was carried out to evaluate the antibacterial potential of the CYMM.

  18. Benchmarking gate-based quantum computers

    Science.gov (United States)

    Michielsen, Kristel; Nocon, Madita; Willsch, Dennis; Jin, Fengping; Lippert, Thomas; De Raedt, Hans

    2017-11-01

    With the advent of public access to small gate-based quantum processors, it becomes necessary to develop a benchmarking methodology such that independent researchers can validate the operation of these processors. We explore the usefulness of a number of simple quantum circuits as benchmarks for gate-based quantum computing devices and show that circuits performing identity operations are very simple, scalable and sensitive to gate errors and are therefore very well suited for this task. We illustrate the procedure by presenting benchmark results for the IBM Quantum Experience, a cloud-based platform for gate-based quantum computing.

  19. A methodology for development of biocatalytic processes

    DEFF Research Database (Denmark)

    Lima Ramos, Joana

    are available. The first case study presents a rational approach for defining a development strategy for multi-enzymatic processes. The proposed methodology requires a profound and structured knowledge of the multi-enzyme systems, integrating chemistry, biological and process engineering. In order to suggest......). These process metrics can often be attained by improvements in the reaction chemistry, the biocatalyst, and/or by process engineering, which often requires a complex process development strategy. Interestingly this complexity, which arises from the need for integration of biological and process technologies...... and their relationship with the overall process is not clear.The work described in this thesis presents a methodological approach for early stage development of biocatalytic processes, understanding and dealing with the reaction, biocatalyst and process constraints. When applied, this methodology has a decisive role...

  20. Quantum phenomena in gravitational field

    Science.gov (United States)

    Bourdel, Th.; Doser, M.; Ernest, A. D.; Voronin, A. Yu.; Voronin, V. V.

    2011-10-01

    The subjects presented here are very different. Their common feature is that they all involve quantum phenomena in a gravitational field: gravitational quantum states of ultracold antihydrogen above a material surface and measuring a gravitational interaction of antihydrogen in AEGIS, a quantum trampoline for ultracold atoms, and a hypothesis on naturally occurring gravitational quantum states, an Eötvös-type experiment with cold neutrons and others. Considering them together, however, we could learn that they have many common points both in physics and in methodology.

  1. Quantum phenomena in gravitational field

    International Nuclear Information System (INIS)

    Bourdel, Th.; Doser, M.; Ernest, A.D.; Voronin, A.Y.; Voronin, V.V.

    2010-01-01

    The subjects presented here are very different. Their common feature is that they all involve quantum phenomena in a gravitational field: gravitational quantum states of ultracold anti-hydrogen above a material surface and measuring a gravitational interaction of anti-hydrogen in AEGIS, a quantum trampoline for ultracold atoms, and a hypothesis on naturally occurring gravitational quantum states, an Eoetvoes-type experiment with cold neutrons and others. Considering them together, however, we could learn that they have many common points both in physics and in methodology. (authors)

  2. Quantum Physics for Scientists and Technologists Fundamental Principles and Applications for Biologists, Chemists, Computer Scientists, and Nanotechnologists

    CERN Document Server

    Sanghera, Paul

    2011-01-01

    Presenting quantum physics for the non-physicists, Quantum Physics for Scientists and Technologists is a self-contained, cohesive, concise, yet comprehensive, story of quantum physics from the fields of science and technology, including computer science, biology, chemistry, and nanotechnology. The authors explain the concepts and phenomena in a practical fashion with only a minimum amount of math. Examples from, and references to, computer science, biology, chemistry, and nanotechnology throughout the book make the material accessible to biologists, chemists, computer scientists, and non-techn

  3. Using Mathematical Software to Introduce Fourier Transforms in Physical Chemistry to Develop Improved Understanding of Their Applications in Analytical Chemistry

    Science.gov (United States)

    Miller, Tierney C.; Richardson, John N.; Kegerreis, Jeb S.

    2016-01-01

    This manuscript presents an exercise that utilizes mathematical software to explore Fourier transforms in the context of model quantum mechanical systems, thus providing a deeper mathematical understanding of relevant information often introduced and treated as a "black-box" in analytical chemistry courses. The exercise is given to…

  4. Shrinked systems. Quantum physics on new paths

    International Nuclear Information System (INIS)

    Audretsch, J.

    2005-01-01

    This introducing textbook for students of higher semesters of physics, chemistry, and informatics treats a in latest time dynamically expanding field of physics. This book deals among others with the themes quantum information theory, quantum communications, quantum computing, teleportation, hidden parameters, which-way-marking, quantum measuring process, POVM, quantum channels and mediates by this not only a deepened understanding of quantum theory but also basic science, in order to follow the fast development of the field respectively to enter a special field of research. Commented recommendations for further literature as well as exercise problems help the reader to find quickly a founded approach to the theoretical foundations of future key technologies. The book can be made to a base of courses and seminars. Because the required basic knowledge in mathematics and quantum theory is presented in introductory chapters, the book is also suited for the self-study

  5. Molecular hydrodynamic approach to dynamical correlations in quantum liquids

    International Nuclear Information System (INIS)

    Rabani, Eran; Reichman, David R.

    2002-01-01

    A quantum molecular hydrodynamic formalism is developed for the study of dynamics in quantum liquids. The method combines exact static input, generated by path-integral Monte Carlo, and an approximate form of the quantum memory function for the solution of the exact quantum generalized Langevin equation under consideration. This methodology is applied to the study of the spectrum of density fluctuations in liquid para-H 2 . Using a physically motivated approximation for the memory function, semiquantitative agreement is obtained for S(k,ω) in comparison to the recent experiments of Bermejo et al. [Phys. Rev. Lett. 84, 5359 (2000)]. Improvement of the methodology and future applications are discussed

  6. Intermatrix Synthesis as a rapid, inexpensive and reproducible methodology for the in situ functionalization of nanostructured surfaces with quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Bastos-Arrieta, Julio, E-mail: julio.bastos@upc.edu [Department of Chemical Engineering, Universitat Politècnica de Catalunya, Av. Diagonal 647, 08028 Barcelona (Spain); Department of Chemistry, Universitat Autònoma de Barcelona, 08193 Barcelona (Spain); Muñoz, Jose, E-mail: josemaria.munoz@uab.cat [Department of Chemistry, Universitat Autònoma de Barcelona, 08193 Barcelona (Spain); Stenbock-Fermor, Anja, E-mail: stenbock@dwi.rwth-aachen.de [DWI – Leibniz-Institut für Interaktive Materialien, Aachen 52056 (Germany); Muñoz, Maria, E-mail: Maria.Munoz@uab.cat [Department of Chemistry, Universitat Autònoma de Barcelona, 08193 Barcelona (Spain); Muraviev, Dmitri N., E-mail: Dimitri.Muraviev@uab.es [Department of Chemistry, Universitat Autònoma de Barcelona, 08193 Barcelona (Spain); Céspedes, Francisco, E-mail: francisco.cespedes@uab.cat [Department of Chemistry, Universitat Autònoma de Barcelona, 08193 Barcelona (Spain); Tsarkova, Larisa A., E-mail: tsarkova@dwi.rwth-aachen.de [DWI – Leibniz-Institut für Interaktive Materialien, Aachen 52056 (Germany); Baeza, Mireia, E-mail: MariaDelMar.Baeza@uab.cat [Department of Chemistry, Universitat Autònoma de Barcelona, 08193 Barcelona (Spain)

    2016-04-15

    Graphical abstract: - Highlights: • Nanodiamond functionalization with CdS quantum dots. • Approach for carbon nanotube detection in water samples. • Simple functionalization of thin polymeric nanolayers with quantum dots. - Abstract: Intermatrix Synthesis (IMS) technique has proven to be a valid methodology for the in situ incorporation of quantum dots (QDs) in a wide range of nanostructured surfaces for the preparation of advanced hybrid-nanomaterials. In this sense, this communication reports the recent advances in the application of IMS for the synthesis of CdS-QDs with favourable distribution on sulfonated polyetherether ketone (SPEEK) membrane thin films (TFs), multiwall carbon nanotubes (MWCNTs) and nanodiamonds (NDs). The synthetic route takes advantage of the ion exchange functionality of the reactive surfaces for the loading of the QDs precursor and consequent QDs appearance by precipitation. The benefits of such modified nanomaterials were studied using CdS-QDs@MWCNTs hybrid-nanomaterials. CdS-QDs@MWCNTs has been used as conducting filler for the preparation of electrochemical nanocomposite sensors, which present electrocatalytic properties. Finally, the optical properties of the QDs contained on MWCNTs could allow a new procedure for the analytical detection of nanostructured carbon allotropes in water.

  7. Intermatrix Synthesis as a rapid, inexpensive and reproducible methodology for the in situ functionalization of nanostructured surfaces with quantum dots

    International Nuclear Information System (INIS)

    Bastos-Arrieta, Julio; Muñoz, Jose; Stenbock-Fermor, Anja; Muñoz, Maria; Muraviev, Dmitri N.; Céspedes, Francisco; Tsarkova, Larisa A.; Baeza, Mireia

    2016-01-01

    Graphical abstract: - Highlights: • Nanodiamond functionalization with CdS quantum dots. • Approach for carbon nanotube detection in water samples. • Simple functionalization of thin polymeric nanolayers with quantum dots. - Abstract: Intermatrix Synthesis (IMS) technique has proven to be a valid methodology for the in situ incorporation of quantum dots (QDs) in a wide range of nanostructured surfaces for the preparation of advanced hybrid-nanomaterials. In this sense, this communication reports the recent advances in the application of IMS for the synthesis of CdS-QDs with favourable distribution on sulfonated polyetherether ketone (SPEEK) membrane thin films (TFs), multiwall carbon nanotubes (MWCNTs) and nanodiamonds (NDs). The synthetic route takes advantage of the ion exchange functionality of the reactive surfaces for the loading of the QDs precursor and consequent QDs appearance by precipitation. The benefits of such modified nanomaterials were studied using CdS-QDs@MWCNTs hybrid-nanomaterials. CdS-QDs@MWCNTs has been used as conducting filler for the preparation of electrochemical nanocomposite sensors, which present electrocatalytic properties. Finally, the optical properties of the QDs contained on MWCNTs could allow a new procedure for the analytical detection of nanostructured carbon allotropes in water.

  8. Symmetry of intramolecular quantum dynamics

    CERN Document Server

    Burenin, Alexander V

    2012-01-01

    The main goal of this book is to give a systematic description of intramolecular quantum dynamics on the basis of only the symmetry principles. In this respect, the book has no analogs in the world literature. The obtained models lead to a simple, purely algebraic, scheme of calculation and are rigorous in the sense that their correctness is limited only to the correct choice of symmetry of the internal dynamics. The book is basically intended for scientists working in the field of molecular spectroscopy, quantum and structural chemistry.

  9. Attitudes towards chemistry among engineering students

    Science.gov (United States)

    Olivo Delgado, Carlos J.

    The attitudes towards chemistry of the engineering students enrolled in an introductory course at the Polytechnic University of Puerto Rico were explored (n = 115). A mixed methodology was used in an exploratory-oriented research approach. The first stage consisted of the administration of a Likert scale attitudinal survey which was validated during the study's design process. The survey allowed collecting information about the participant's attitudes towards their personal opinion, their perspectives about peer's or relatives' opinion, relevant aspects of the discipline, and difficulty-increasing factors in the chemistry course. The scale internal reliability was measured in a pilot study with a convenience simple, obtaining an acceptable coefficient (Cronbach alpha = 0.731). Survey results evidenced a mainly neutral attitude towards the chemistry course, not highly negative or highly positive, in contrast with other studies in this field. On the other hand, the normality hypothesis was tested for the scores obtained by participants in the survey. Although the pilot study sample had an approximately normal distribution, the scores in obtained by the participants in the survey failed the normality test criteria. The second stage of the study was accomplished using a case study. Among the survey participants, some students were invited to in-depth interviews to elucidate the reasons why they have certain attitudes towards chemistry. Study time, instructor, motivation, term of study, and course schedule are the factors that interviewees agreed as contributors to success or failure in the chemistry course. Interview's participants emphasized that study time is determinant to pass the class. This methodological approach, quantitative followed by qualitative, was useful in describing the attitudes towards chemistry among university students of engineering.

  10. Quality assurance for health and environmental chemistry: 1986

    International Nuclear Information System (INIS)

    Gautier, M.A.; Gladney, E.S.; Moss, W.D.; Phillips, M.B.; O'Malley, B.T.

    1987-11-01

    This report documents the continuing quality assurance efforts of the Health and Environmental Chemistry Group at the Los Alamos National Laboratory. The philosophy, methodology, and computing resources used by the quality assurance program to encompass the diversity of analytical chemistry practiced in the group are described. Included in the report are all quality assurance reference materials used, along with their certified or consensus concentrations, and all analytical chemistry quality assurance measurements made by HSE-9 during 1986. 27 refs., 3 figs

  11. Philosophical and methodological aspects of the Schroedinger paradox

    International Nuclear Information System (INIS)

    Juha, L.; Krajca, R.; Smatera, M.

    1989-01-01

    Methodological aspects of the foundations of quantum theory are dealt with in relation to the quantum description of macroscopic systems, biological in particular. Attention is paid to the philosophical content of the problems of 1) the logical status of the reduction postulate in quantum mechanics, and 2) the paradox of Schroedinger's cat, whose physical solution has not yet been attained. The problem of the quantum description of complex macroscopic systems is also treated, as is Herbert Froehlich's important concept of the excitation of dominant modes in biological systems. (author). 61 refs

  12. Quantum Dots in a Polymer Composite: A Convenient Particle-in-a-Box Laboratory Experiment

    Science.gov (United States)

    Rice, Charles V.; Giffin, Guinevere A.

    2008-01-01

    Semiconductor quantum dots are at the forefront of materials science chemistry with applications in biological imaging and photovoltaic technologies. We have developed a simple laboratory experiment to measure the quantum-dot size from fluorescence spectra. A major roadblock of quantum-dot based exercises is the particle synthesis and handling;…

  13. Divide and conquer approach to quantum Hamiltonian simulation

    Science.gov (United States)

    Hadfield, Stuart; Papageorgiou, Anargyros

    2018-04-01

    We show a divide and conquer approach for simulating quantum mechanical systems on quantum computers. We can obtain fast simulation algorithms using Hamiltonian structure. Considering a sum of Hamiltonians we split them into groups, simulate each group separately, and combine the partial results. Simulation is customized to take advantage of the properties of each group, and hence yield refined bounds to the overall simulation cost. We illustrate our results using the electronic structure problem of quantum chemistry, where we obtain significantly improved cost estimates under very mild assumptions.

  14. Quantum control theory and applications: A survey

    OpenAIRE

    Dong, Daoyi; Petersen, Ian R

    2009-01-01

    This paper presents a survey on quantum control theory and applications from a control systems perspective. Some of the basic concepts and main developments (including open-loop control and closed-loop control) in quantum control theory are reviewed. In the area of open-loop quantum control, the paper surveys the notion of controllability for quantum systems and presents several control design strategies including optimal control, Lyapunov-based methodologies, variable structure control and q...

  15. Quantum chemical studies of estrogenic compounds

    Science.gov (United States)

    Quantum chemical methods are potent tools to provide information on the chemical structure and electronic properties of organic molecules. Modern computational chemistry methods have provided a great deal of insight into the binding of estrogenic compounds to estrogenic receptors (ER), an important ...

  16. The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design

    Czech Academy of Sciences Publication Activity Database

    Lepšík, Martin; Řezáč, Jan; Kolář, Michal; Pecina, Adam; Hobza, Pavel; Fanfrlík, Jindřich

    2013-01-01

    Roč. 78, č. 9 (2013), s. 921-931 ISSN 2192-6506 R&D Projects: GA ČR GBP208/12/G016 Grant - others:Operational Program Research and Development for Innovations(XE) CZ 1.05/2.1.00/03/0058 Institutional support: RVO:61388963 Keywords : computational chemistry * drug design * noncovalent interactions * quantum chemistry * semiempirical calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.242, year: 2013

  17. Cybernetical Physics From Control of Chaos to Quantum Control

    CERN Document Server

    Fradkov, Alexander L

    2007-01-01

    The control of complex systems is one of the most important aspects in dealing with systems exhibiting nonlinear behaviour or similar features that defy traditional control techniques. This specific subject is gradually becoming known as cybernetical physics, borrowing methods from both theoretical physics and control engineering. This book is, perhaps, the first attempt to present a unified exposition of the subject and methodology of cybernetical physics as well as solutions to some of its problems. Emphasis of the book is on the examination of fundamental limits on energy transformation by means of control procedures in both conservative and dissipative systems. A survey of application in physics includes the control of chaos, synchronisation of coupled oscillators, pendulum chains, reactions in physical chemistry and of quantum systems such as the dissociation of diatomic molecules. This book has been written having researchers from various backgrounds in physics, mathematics and engineering in mind and i...

  18. Quantum Mechanical Studies of DNA and LNA

    DEFF Research Database (Denmark)

    Koch, Troels; Shim, Irene; Lindow, Morten

    2014-01-01

    Quantum mechanical (QM) methodology has been employed to study the structure activity relations of DNA and locked nucleic acid (LNA). The QM calculations provide the basis for construction of molecular structure and electrostatic surface potentials from molecular orbitals. The topologies of the e......Quantum mechanical (QM) methodology has been employed to study the structure activity relations of DNA and locked nucleic acid (LNA). The QM calculations provide the basis for construction of molecular structure and electrostatic surface potentials from molecular orbitals. The topologies...

  19. Toward a new culture in verified quantum operations

    Science.gov (United States)

    Flammia, Steve

    Measuring error rates of quantum operations has become an indispensable component in any aspiring platform for quantum computation. As the quality of controlled quantum operations increases, the demands on the accuracy and precision with which we measure these error rates also grows. However, well-meaning scientists that report these error measures are faced with a sea of non-standardized methodologies and are often asked during publication for only coarse information about how their estimates were obtained. Moreover, there are serious incentives to use methodologies and measures that will continually produce numbers that improve with time to show progress. These problems will only get exacerbated as our typical error rates go from 1 in 100 to 1 in 1000 or less. This talk will survey existing challenges presented by the current paradigm and offer some suggestions for solutions than can help us move toward fair and standardized methods for error metrology in quantum computing experiments, and towards a culture that values full disclose of methodologies and higher standards for data analysis.

  20. Modern electronic structure theory and applications in organic chemistry

    CERN Document Server

    Davidson, ER

    1997-01-01

    This volume focuses on the use of quantum theory to understand and explain experiments in organic chemistry. High level ab initio calculations, when properly performed, are useful in making quantitative distinctions between various possible interpretations of structures, reactions and spectra. Chemical reasoning based on simpler quantum models is, however, essential to enumerating the likely possibilities. The simpler models also often suggest the type of wave function likely to be involved in ground and excited states at various points along reaction paths. This preliminary understanding is n

  1. Research articles as a didatic tool in undergraduate chemistry teaching

    OpenAIRE

    Massi, Luciana; Santos, Gelson Ribeiro dos; Ferreira, Jerino Queiroz; Queiroz, Salete Linhares

    2009-01-01

    Chemistry teachers increasingly use research articles in their undergraduate courses. This trend arises from current pedagogical emphasis on active learning and scientific process. In this paper, we describe some educational experiences on the use of research articles in chemistry higher education. Additionally, we present our own conclusions on the use of such methodology applied to a scientific communication course offered to undergraduate chemistry students at the University of São Paulo, ...

  2. The redox chemistry of neptunium in gamma-irradiated aqueous nitric acid in the presence of an organic phase

    Czech Academy of Sciences Publication Activity Database

    Mincher, B.J.; Přeček, Martin; Paulenova, A.

    2016-01-01

    Roč. 308, č. 3 (2016), s. 1005-1009 ISSN 0236-5731 R&D Projects: GA MŠk EE2.3.30.0057 Grant - others:OP VK 4 POSTDOK(XE) CZ.1.07/2.3.00/30.0057 Institutional support: RVO:68378271 Keywords : neptunium * redox chemistry * radiation chemistry * solvent extraction Subject RIV: CH - Nuclear ; Quantum Chemistry OBOR OECD: Inorganic and nuclear chemistry Impact factor: 1.282, year: 2016

  3. Quantum mechanical simulation methods for studying biological systems

    International Nuclear Information System (INIS)

    Bicout, D.; Field, M.

    1996-01-01

    Most known biological mechanisms can be explained using fundamental laws of physics and chemistry and a full understanding of biological processes requires a multidisciplinary approach in which all the tools of biology, chemistry and physics are employed. An area of research becoming increasingly important is the theoretical study of biological macromolecules where numerical experimentation plays a double role of establishing a link between theoretical models and predictions and allowing a quantitative comparison between experiments and models. This workshop brought researchers working on different aspects of the development and application of quantum mechanical simulation together, assessed the state-of-the-art in the field and highlighted directions for future research. Fourteen lectures (theoretical courses and specialized seminars) deal with following themes: 1) quantum mechanical calculations of large systems, 2) ab initio molecular dynamics where the calculation of the wavefunction and hence the energy and forces on the atoms for a system at a single nuclear configuration are combined with classical molecular dynamics algorithms in order to perform simulations which use a quantum mechanical potential energy surface, 3) quantum dynamical simulations, electron and proton transfer processes in proteins and in solutions and finally, 4) free seminars that helped to enlarge the scope of the workshop. (N.T.)

  4. Quality assurance for health and environmental chemistry: 1989

    International Nuclear Information System (INIS)

    Gautier, M.A.; Gladney, E.S.; Koski, N.L.; Jones, E.A.; Phillips, M.B.; O'Malley, B.T.

    1990-12-01

    This report documents the continuing quality assurance efforts of the Health and Environmental Chemistry Group (HSE-9) at the Los Alamos National Laboratory. The philosophy, methodology, computing resources, and laboratory information management system used by the quality assurance program to encompass the diversity of analytical chemistry practiced in the group are described. Included in the report are all quality assurance reference materials used, along with their certified or consensus concentrations, and all analytical chemistry quality assurance measurements made by HSE-9 during 1989. 38 refs., 8 figs., 3 tabs

  5. AutoClickChem: click chemistry in silico.

    Directory of Open Access Journals (Sweden)

    Jacob D Durrant

    Full Text Available Academic researchers and many in industry often lack the financial resources available to scientists working in "big pharma." High costs include those associated with high-throughput screening and chemical synthesis. In order to address these challenges, many researchers have in part turned to alternate methodologies. Virtual screening, for example, often substitutes for high-throughput screening, and click chemistry ensures that chemical synthesis is fast, cheap, and comparatively easy. Though both in silico screening and click chemistry seek to make drug discovery more feasible, it is not yet routine to couple these two methodologies. We here present a novel computer algorithm, called AutoClickChem, capable of performing many click-chemistry reactions in silico. AutoClickChem can be used to produce large combinatorial libraries of compound models for use in virtual screens. As the compounds of these libraries are constructed according to the reactions of click chemistry, they can be easily synthesized for subsequent testing in biochemical assays. Additionally, in silico modeling of click-chemistry products may prove useful in rational drug design and drug optimization. AutoClickChem is based on the pymolecule toolbox, a framework that may facilitate the development of future python-based programs that require the manipulation of molecular models. Both the pymolecule toolbox and AutoClickChem are released under the GNU General Public License version 3 and are available for download from http://autoclickchem.ucsd.edu.

  6. AutoClickChem: click chemistry in silico.

    Science.gov (United States)

    Durrant, Jacob D; McCammon, J Andrew

    2012-01-01

    Academic researchers and many in industry often lack the financial resources available to scientists working in "big pharma." High costs include those associated with high-throughput screening and chemical synthesis. In order to address these challenges, many researchers have in part turned to alternate methodologies. Virtual screening, for example, often substitutes for high-throughput screening, and click chemistry ensures that chemical synthesis is fast, cheap, and comparatively easy. Though both in silico screening and click chemistry seek to make drug discovery more feasible, it is not yet routine to couple these two methodologies. We here present a novel computer algorithm, called AutoClickChem, capable of performing many click-chemistry reactions in silico. AutoClickChem can be used to produce large combinatorial libraries of compound models for use in virtual screens. As the compounds of these libraries are constructed according to the reactions of click chemistry, they can be easily synthesized for subsequent testing in biochemical assays. Additionally, in silico modeling of click-chemistry products may prove useful in rational drug design and drug optimization. AutoClickChem is based on the pymolecule toolbox, a framework that may facilitate the development of future python-based programs that require the manipulation of molecular models. Both the pymolecule toolbox and AutoClickChem are released under the GNU General Public License version 3 and are available for download from http://autoclickchem.ucsd.edu.

  7. An advanced conjugation strategy for the preparation of quantum dot-antibody immunoprobes

    Czech Academy of Sciences Publication Activity Database

    Dvořáková, V.; Čadková, M.; Datinská, Vladimíra; Klepárník, Karel; Foret, František; Bílková, Z.; Korecká, L.

    2017-01-01

    Roč. 9, č. 13 (2017), s. 1991-1997 ISSN 1759-9660 R&D Projects: GA ČR(CZ) GA17-01995S Institutional support: RVO:68081715 Keywords : quantum dots * immunoprobes * antibodies Subject RIV: CB - Analytical Chemistry, Separation OBOR OECD: Analytical chemistry Impact factor: 1.900, year: 2016

  8. An advanced conjugation strategy for the preparation of quantum dot-antibody immunoprobes

    Czech Academy of Sciences Publication Activity Database

    Dvořáková, V.; Čadková, M.; Datinská, Vladimíra; Klepárník, Karel; Foret, František; Bílková, Z.; Korecká, L.

    2017-01-01

    Roč. 9, č. 13 (2017), s. 1991-1997 ISSN 1759-9660 R&D Projects: GA ČR(CZ) GA17-01995S Institutional support: RVO:68081715 Keywords : quantum dots * immunoprobes * antibodies Subject RIV: CB - Analytical Chemistry , Separation OBOR OECD: Analytical chemistry Impact factor: 1.900, year: 2016

  9. Fluorescence enhancement of CdTe MPA-capped quantum dots by glutathione for hydrogen peroxide determination.

    Science.gov (United States)

    Rodrigues, S Sofia M; Ribeiro, David S M; Molina-Garcia, L; Ruiz Medina, A; Prior, João A V; Santos, João L M

    2014-05-01

    The manipulation of the surface chemistry of semiconductor nanocrystals has been exploited to implement distinct sensing strategies in many analytical applications. In this work, reduced glutathione (GSH) was added at reaction time, as an electron-donor ligand, to markedly increase the quantum yield and the emission efficiency of MPA-capped CdTe quantum dots. The developed approach was employed in the implementation of an automated flow methodology for hydrogen peroxide determination, as this can oxidize GSH preventing its surface passivating effect and producing a manifest fluorescence quenching. After optimization, linear working calibration curve for hydrogen peroxide concentrations between 0.0025% and 0.040% were obtained (n=6), with a correlation coefficient of 0.9975. The detection limit was approximately 0.0012%. The developed approach was employed in the determination of H₂O₂ in contact lens preservation solutions and the obtained results complied with those furnished by the reference method, with relative deviations comprised between -1.18 and 4.81%. Copyright © 2014 Elsevier B.V. All rights reserved.

  10. Quantum Dynamics in Biological Systems

    Science.gov (United States)

    Shim, Sangwoo

    In the first part of this dissertation, recent efforts to understand quantum mechanical effects in biological systems are discussed. Especially, long-lived quantum coherences observed during the electronic energy transfer process in the Fenna-Matthews-Olson complex at physiological condition are studied extensively using theories of open quantum systems. In addition to the usual master equation based approaches, the effect of the protein structure is investigated in atomistic detail through the combined application of quantum chemistry and molecular dynamics simulations. To evaluate the thermalized reduced density matrix, a path-integral Monte Carlo method with a novel importance sampling approach is developed for excitons coupled to an arbitrary phonon bath at a finite temperature. In the second part of the thesis, simulations of molecular systems and applications to vibrational spectra are discussed. First, the quantum dynamics of a molecule is simulated by combining semiclassical initial value representation and density funcitonal theory with analytic derivatives. A computationally-tractable approximation to the sum-of-states formalism of Raman spectra is subsequently discussed.

  11. Comparison of Chain Conformation of Poly(vinyl alcohol) in Solutions and Melts from Quantum Chemistry Based Molecular Dynamics Simulations

    Science.gov (United States)

    Jaffe, Richard; Han, Jie; Matsuda, Tsunetoshi; Yoon, Do; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    Confirmations of 2,4-dihydroxypentane (DHP), a model molecule for poly(vinyl alcohol), have been studied by quantum chemistry (QC) calculations and molecular dynamics (MD) simulations. QC calculations at the 6-311G MP2 level show the meso tt conformer to be lowest in energy followed by the racemic tg, due to intramolecular hydrogen bond between the hydroxy groups. The Dreiding force field has been modified to reproduce the QC conformer energies for DHP. MD simulations using this force field have been carried out for DHP molecules in the gas phase, melt, and CHCl3 and water solutions. Extensive intramolecular hydrogen bonding is observed for the gas phase and CHCl3 solution, but not for the melt or aqueous solution, Such a condensed phase effect due to intermolecular interactions results in a drastic change in chain conformations, in agreement with experiments.

  12. The structural chemistry of metallocorroles: combined X-ray crystallography and quantum chemistry studies afford unique insights.

    Science.gov (United States)

    Thomas, Kolle E; Alemayehu, Abraham B; Conradie, Jeanet; Beavers, Christine M; Ghosh, Abhik

    2012-08-21

    Although they share some superficial structural similarities with porphyrins, corroles, trianionic ligands with contracted cores, give rise to fundamentally different transition metal complexes in comparison with the dianionic porphyrins. Many metallocorroles are formally high-valent, although a good fraction of them are also noninnocent, with significant corrole radical character. These electronic-structural characteristics result in a variety of fascinating spectroscopic behavior, including highly characteristic, paramagnetically shifted NMR spectra and textbook cases of charge-transfer spectra. Although our early research on corroles focused on spectroscopy, we soon learned that the geometric structures of metallocorroles provide a fascinating window into their electronic-structural characteristics. Thus, we used X-ray structure determinations and quantum chemical studies, chiefly using DFT, to obtain a comprehensive understanding of metallocorrole geometric and electronic structures. This Account describes our studies of the structural chemistry of metallocorroles. At first blush, the planar or mildly domed structure of metallocorroles might appear somewhat uninteresting particularly when compared to metalloporphyrins. Metalloporphyrins, especially sterically hindered ones, are routinely ruffled or saddled, but the missing meso carbon apparently makes the corrole skeleton much more resistant to nonplanar distortions. Ruffling, where the pyrrole rings are alternately twisted about the M-N bonds, is energetically impossible for metallocorroles. Saddling is also uncommon; thus, a number of sterically hindered, fully substituted metallocorroles exhibit almost perfectly planar macrocycle cores. Against this backdrop, copper corroles stand out as an important exception. As a result of an energetically favorable Cu(d(x2-y2))-corrole(π) orbital interaction, copper corroles, even sterically unhindered ones, are inherently saddled. Sterically hindered substituents

  13. Quantum chemistry and dynamics of the abstraction reaction of H atoms from formaldehyde

    Energy Technology Data Exchange (ETDEWEB)

    Siaï, A. [Faculté des Sciences de Tunis, Département de Physique, (LPMC), Université de Tunis El Manar, 2092 Tunis (Tunisia); Oueslati, I. [Faculté des Sciences de Tunis, Département de Physique, (LPMC), Université de Tunis El Manar, 2092 Tunis (Tunisia); Observatoire de Paris-Meudon, Sorbonne Universités, UPMC Univ Paris 06, UMR8112 du CNRS, LERMA, 5 Place Jules Janssen, 92195 Meudon cedex (France); Académie Militaire, Fondouk Jedid, 8012 Nabeul (Tunisia); Kerkeni, Boutheïna, E-mail: Boutheina.kerkeni@obspm.fr [Faculté des Sciences de Tunis, Département de Physique, (LPMC), Université de Tunis El Manar, 2092 Tunis (Tunisia); Observatoire de Paris-Meudon, Sorbonne Universités, UPMC Univ Paris 06, UMR8112 du CNRS, LERMA, 5 Place Jules Janssen, 92195 Meudon cedex (France); Institut Supérieur des Arts Multimédia de la Manouba, Université de la Manouba, 2010 la Manouba (Tunisia)

    2016-08-02

    This work reports a reduced dimensionality rate constant calculation of the H-abstraction reaction from formaldehyde. Quantum scattering calculations are performed treating explicitly the bonds being broken and formed. Geometry optimisations and frequency calculations are done at the MP2/cc-pVTZ level while energies are calculated with the CCSD(T) method. An analytical potential energy surface was developed from a relatively small number of grid points. When compared to semi-classical approaches, the quantum scattering calculations show that quantum tunnelling yields large contributions at low temperatures. At 200 K, we note a difference of about 5 orders of magnitude between transition state theory (TST) and quantum rate constants. Our predicted results show that the quantum and the CVT/SCT rate constants are in reasonable agreement with the available experiment at high temperatures, but that the last one gives better agreement to experimental results at low temperatures.

  14. Physical Chemistry for the Chemical and Biological Sciences (by Raymond Chang)

    Science.gov (United States)

    Pounds, Andrew

    2001-05-01

    This book does offer an alternative approach to physical chemistry that is particularly well suited for those who want to pursue a course of study more focused on the biological sciences. It could also be an excellent choice for schools that mainly serve preprofessional programs or for schools that have split physical chemistry tracks to independently serve the B.S. and B.A. degrees. Since the book focuses on single-variable mathematics, schools that require only one year of calculus for their chemistry degree could also think about adopting it. However, in general, the use of the text as a drop-in replacement for physical chemistry for the B.S. degree is questionable owing to its lack of focus on quantum mechanics and its implications for spectroscopy.

  15. Quantum wave packet revivals

    International Nuclear Information System (INIS)

    Robinett, R.W.

    2004-01-01

    The numerical prediction, theoretical analysis, and experimental verification of the phenomenon of wave packet revivals in quantum systems has flourished over the last decade and a half. Quantum revivals are characterized by initially localized quantum states which have a short-term, quasi-classical time evolution, which then can spread significantly over several orbits, only to reform later in the form of a quantum revival in which the spreading reverses itself, the wave packet relocalizes, and the semi-classical periodicity is once again evident. Relocalization of the initial wave packet into a number of smaller copies of the initial packet ('minipackets' or 'clones') is also possible, giving rise to fractional revivals. Systems exhibiting such behavior are a fundamental realization of time-dependent interference phenomena for bound states with quantized energies in quantum mechanics and are therefore of wide interest in the physics and chemistry communities. We review the theoretical machinery of quantum wave packet construction leading to the existence of revivals and fractional revivals, in systems with one (or more) quantum number(s), as well as discussing how information on the classical period and revival time is encoded in the energy eigenvalue spectrum. We discuss a number of one-dimensional model systems which exhibit revival behavior, including the infinite well, the quantum bouncer, and others, as well as several two-dimensional integrable quantum billiard systems. Finally, we briefly review the experimental evidence for wave packet revivals in atomic, molecular, and other systems, and related revival phenomena in condensed matter and optical systems

  16. Entangled trajectories Hamiltonian dynamics for treating quantum nuclear effects

    Science.gov (United States)

    Smith, Brendan; Akimov, Alexey V.

    2018-04-01

    A simple and robust methodology, dubbed Entangled Trajectories Hamiltonian Dynamics (ETHD), is developed to capture quantum nuclear effects such as tunneling and zero-point energy through the coupling of multiple classical trajectories. The approach reformulates the classically mapped second-order Quantized Hamiltonian Dynamics (QHD-2) in terms of coupled classical trajectories. The method partially enforces the uncertainty principle and facilitates tunneling. The applicability of the method is demonstrated by studying the dynamics in symmetric double well and cubic metastable state potentials. The methodology is validated using exact quantum simulations and is compared to QHD-2. We illustrate its relationship to the rigorous Bohmian quantum potential approach, from which ETHD can be derived. Our simulations show a remarkable agreement of the ETHD calculation with the quantum results, suggesting that ETHD may be a simple and inexpensive way of including quantum nuclear effects in molecular dynamics simulations.

  17. Gas phase chemistry studies of transactinoid elements and the relativistic effects

    Czech Academy of Sciences Publication Activity Database

    Zvára, Ivo

    1999-01-01

    Roč. 49, č. 2 (1999), s. 563-571 ISSN 0011-4626 Institutional research plan: CEZ:AV0Z1048901 Keywords : transactinoid * relativistic effects * chemical properties Subject RIV: CH - Nuclear ; Quantum Chemistry Impact factor: 0.328, year: 1999

  18. Yb-based heavy fermion compounds and field tuned quantum chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Mun, Eundeok [Iowa State Univ., Ames, IA (United States)

    2010-01-01

    The motivation of this dissertation was to advance the study of Yb-based heavy fermion (HF) compounds especially ones related to quantum phase transitions. One of the topics of this work was the investigation of the interaction between the Kondo and crystalline electric field (CEF) energy scales in Yb-based HF systems by means of thermoelectric power (TEP) measurements. In these systems, the Kondo interaction and CEF excitations generally give rise to large anomalies such as maxima in ρ(T) and as minima in S(T). The TEP data were use to determine the evolution of Kondo and CEF energy scales upon varying transition metals for YbT2Zn20 (T = Fe, Ru, Os, Ir, Rh, and Co) compounds and applying magnetic fields for YbAgGe and YbPtBi. For YbT2Zn20 and YbPtBi, the Kondo and CEF energy scales could not be well separated in S(T), presumably because of small CEF level splittings. A similar effect was observed for the magnetic contribution to the resistivity. For YbAgGe, S(T) has been successfully applied to determine the Kondo and CEF energy scales due to the clear separation between the ground state and thermally excited CEF states. The Kondo temperature, TK, inferred from the local maximum in S(T), remains finite as magnetic field increases up to 140 kOe. In this dissertation we have examined the heavy quasi-particle behavior, found near the field tuned AFM quantum critical point (QCP), with YbAgGe and YbPtBi. Although the observed nFL behaviors in the vicinity of the QCP are different between YbAgGe and YbPtBi, the constructed H-T phase diagram including the two crossovers are similar. For both YbAgGe and YbPtBi, the details of the quantum criticality turn out to be complicated. We expect that YbPtBi will provide an additional example of field tuned quantum criticality, but clearly there are further experimental investigations left and more ideas needed to understand the basic physics of field-induced quantum

  19. Quantum theory of multiscale coarse-graining.

    Science.gov (United States)

    Han, Yining; Jin, Jaehyeok; Wagner, Jacob W; Voth, Gregory A

    2018-03-14

    Coarse-grained (CG) models serve as a powerful tool to simulate molecular systems at much longer temporal and spatial scales. Previously, CG models and methods have been built upon classical statistical mechanics. The present paper develops a theory and numerical methodology for coarse-graining in quantum statistical mechanics, by generalizing the multiscale coarse-graining (MS-CG) method to quantum Boltzmann statistics. A rigorous derivation of the sufficient thermodynamic consistency condition is first presented via imaginary time Feynman path integrals. It identifies the optimal choice of CG action functional and effective quantum CG (qCG) force field to generate a quantum MS-CG (qMS-CG) description of the equilibrium system that is consistent with the quantum fine-grained model projected onto the CG variables. A variational principle then provides a class of algorithms for optimally approximating the qMS-CG force fields. Specifically, a variational method based on force matching, which was also adopted in the classical MS-CG theory, is generalized to quantum Boltzmann statistics. The qMS-CG numerical algorithms and practical issues in implementing this variational minimization procedure are also discussed. Then, two numerical examples are presented to demonstrate the method. Finally, as an alternative strategy, a quasi-classical approximation for the thermal density matrix expressed in the CG variables is derived. This approach provides an interesting physical picture for coarse-graining in quantum Boltzmann statistical mechanics in which the consistency with the quantum particle delocalization is obviously manifest, and it opens up an avenue for using path integral centroid-based effective classical force fields in a coarse-graining methodology.

  20. Quantum theory of multiscale coarse-graining

    Science.gov (United States)

    Han, Yining; Jin, Jaehyeok; Wagner, Jacob W.; Voth, Gregory A.

    2018-03-01

    Coarse-grained (CG) models serve as a powerful tool to simulate molecular systems at much longer temporal and spatial scales. Previously, CG models and methods have been built upon classical statistical mechanics. The present paper develops a theory and numerical methodology for coarse-graining in quantum statistical mechanics, by generalizing the multiscale coarse-graining (MS-CG) method to quantum Boltzmann statistics. A rigorous derivation of the sufficient thermodynamic consistency condition is first presented via imaginary time Feynman path integrals. It identifies the optimal choice of CG action functional and effective quantum CG (qCG) force field to generate a quantum MS-CG (qMS-CG) description of the equilibrium system that is consistent with the quantum fine-grained model projected onto the CG variables. A variational principle then provides a class of algorithms for optimally approximating the qMS-CG force fields. Specifically, a variational method based on force matching, which was also adopted in the classical MS-CG theory, is generalized to quantum Boltzmann statistics. The qMS-CG numerical algorithms and practical issues in implementing this variational minimization procedure are also discussed. Then, two numerical examples are presented to demonstrate the method. Finally, as an alternative strategy, a quasi-classical approximation for the thermal density matrix expressed in the CG variables is derived. This approach provides an interesting physical picture for coarse-graining in quantum Boltzmann statistical mechanics in which the consistency with the quantum particle delocalization is obviously manifest, and it opens up an avenue for using path integral centroid-based effective classical force fields in a coarse-graining methodology.

  1. Development of tight-binding, chemical-reaction-dynamics simulator for combinatorial computational chemistry

    International Nuclear Information System (INIS)

    Kubo, Momoji; Ando, Minako; Sakahara, Satoshi; Jung, Changho; Seki, Kotaro; Kusagaya, Tomonori; Endou, Akira; Takami, Seiichi; Imamura, Akira; Miyamoto, Akira

    2004-01-01

    Recently, we have proposed a new concept called 'combinatorial computational chemistry' to realize a theoretical, high-throughput screening of catalysts and materials. We have already applied our combinatorial, computational-chemistry approach, mainly based on static first-principles calculations, to various catalysts and materials systems and its applicability to the catalysts and materials design was strongly confirmed. In order to realize more effective and efficient combinatorial, computational-chemistry screening, a high-speed, chemical-reaction-dynamics simulator based on quantum-chemical, molecular-dynamics method is essential. However, to the best of our knowledge, there is no chemical-reaction-dynamics simulator, which has an enough high-speed ability to perform a high-throughput screening. In the present study, we have succeeded in the development of a chemical-reaction-dynamics simulator based on our original, tight-binding, quantum-chemical, molecular-dynamics method, which is more than 5000 times faster than the regular first-principles, molecular-dynamics method. Moreover, its applicability and effectiveness to the atomistic clarification of the methanol-synthesis dynamics at reaction temperature were demonstrated

  2. Enviro-HIRLAM online integrated meteorology–chemistry modelling system: strategy, methodology, developments and applications (v7.2

    Directory of Open Access Journals (Sweden)

    A. Baklanov

    2017-08-01

    Full Text Available The Environment – High Resolution Limited Area Model (Enviro-HIRLAM is developed as a fully online integrated numerical weather prediction (NWP and atmospheric chemical transport (ACT model for research and forecasting of joint meteorological, chemical and biological weather. The integrated modelling system is developed by the Danish Meteorological Institute (DMI in collaboration with several European universities. It is the baseline system in the HIRLAM Chemical Branch and used in several countries and different applications. The development was initiated at DMI more than 15 years ago. The model is based on the HIRLAM NWP model with online integrated pollutant transport and dispersion, chemistry, aerosol dynamics, deposition and atmospheric composition feedbacks. To make the model suitable for chemical weather forecasting in urban areas, the meteorological part was improved by implementation of urban parameterisations. The dynamical core was improved by implementing a locally mass-conserving semi-Lagrangian numerical advection scheme, which improves forecast accuracy and model performance. The current version (7.2, in comparison with previous versions, has a more advanced and cost-efficient chemistry, aerosol multi-compound approach, aerosol feedbacks (direct and semi-direct on radiation and (first and second indirect effects on cloud microphysics. Since 2004, the Enviro-HIRLAM has been used for different studies, including operational pollen forecasting for Denmark since 2009 and operational forecasting atmospheric composition with downscaling for China since 2017. Following the main research and development strategy, further model developments will be extended towards the new NWP platform – HARMONIE. Different aspects of online coupling methodology, research strategy and possible applications of the modelling system, and fit-for-purpose model configurations for the meteorological and air quality communities are discussed.

  3. The Application of Computational Chemistry to Problems in Mass Spectrometry

    Science.gov (United States)

    Quantum chemistry is capable of calculating a wide range of electronic and thermodynamic properties of interest to a chemist or physicist. Calculations can be used both to predict the results of future experiments and to aid in the interpretation of existing results. This paper w...

  4. Quantum Chemistry via Walks in Determinant Space

    Energy Technology Data Exchange (ETDEWEB)

    Umrigar, Cyrus J. [Cornell Univ., Ithaca, NY (United States)

    2016-01-05

    There are many chemical questions of practical interest to the DOE that could be answered if there were an electronic structure method that provided consistently accurate results for all systems at an affordable computational cost. The coupled cluster method with single, double and perturbative triple excitations (CCSD(T)) is the most frequently used high-order method, but it has known deficiencies, e.g., in the description of stretched bonds. The full configuration interaction (FCI) method is the most robust method for treating electronic correlations, but it is little used because its computational cost scales exponentially in the size of the system. The largest calculation that has been done to date employed 10 billion determinants. In this regard, there was a major advance in 2010. The Alavi group at Cambridge University developed a stochastic approach to FCI --- combining it with ideas from quantum Monte Carlo (QMC) --- called FCIQMC, that allows one to go to a far larger number of determinants in certain circumstances. The computational cost is exponential in the system and basis size but with a much reduced exponent compared to conventional FCI. In this project Umrigar's group made several major improvements to the FCIQMC method that increased its efficiency by many orders of magnitude. In addition this project resulted in a cross-fertilization of ideas between the FCIQMC method, the older phaseless auxilliary-field quantum Monte Carlo (AFQMC) method developed by Zhang and Krakauer (two of the PI's of this project), and symmetry-restored wavefunctions developed by Scuseria (also a PI of this project).

  5. Organic carbamates in drug design and medicinal chemistry.

    Science.gov (United States)

    Ghosh, Arun K; Brindisi, Margherita

    2015-04-09

    The carbamate group is a key structural motif in many approved drugs and prodrugs. There is an increasing use of carbamates in medicinal chemistry and many derivatives are specifically designed to make drug-target interactions through their carbamate moiety. In this Perspective, we present properties and stabilities of carbamates, reagents and chemical methodologies for the synthesis of carbamates, and recent applications of carbamates in drug design and medicinal chemistry.

  6. Efficient Luminescence from Perovskite Quantum Dot Solids

    KAUST Repository

    Kim, Younghoon; Yassitepe, Emre; Voznyy, Oleksandr; Comin, Riccardo; Walters, Grant; Gong, Xiwen; Kanjanaboos, Pongsakorn; Nogueira, Ana F.; Sargent, Edward H.

    2015-01-01

    © 2015 American Chemical Society. Nanocrystals of CsPbX3 perovskites are promising materials for light-emitting optoelectronics because of their colloidal stability, optically tunable bandgap, bright photoluminescence, and excellent photoluminescence quantum yield. Despite their promise, nanocrystal-only films of CsPbX3 perovskites have not yet been fabricated; instead, highly insulating polymers have been relied upon to compensate for nanocrystals' unstable surfaces. We develop solution chemistry that enables single-step casting of perovskite nanocrystal films and overcomes problems in both perovskite quantum dot purification and film fabrication. Centrifugally cast films retain bright photoluminescence and achieve dense and homogeneous morphologies. The new materials offer a platform for optoelectronic applications of perovskite quantum dot solids.

  7. Efficient Luminescence from Perovskite Quantum Dot Solids

    KAUST Repository

    Kim, Younghoon

    2015-11-18

    © 2015 American Chemical Society. Nanocrystals of CsPbX3 perovskites are promising materials for light-emitting optoelectronics because of their colloidal stability, optically tunable bandgap, bright photoluminescence, and excellent photoluminescence quantum yield. Despite their promise, nanocrystal-only films of CsPbX3 perovskites have not yet been fabricated; instead, highly insulating polymers have been relied upon to compensate for nanocrystals\\' unstable surfaces. We develop solution chemistry that enables single-step casting of perovskite nanocrystal films and overcomes problems in both perovskite quantum dot purification and film fabrication. Centrifugally cast films retain bright photoluminescence and achieve dense and homogeneous morphologies. The new materials offer a platform for optoelectronic applications of perovskite quantum dot solids.

  8. Molecular physics and chemistry applications of quantum Monte Carlo

    International Nuclear Information System (INIS)

    Reynolds, P.J.; Barnett, R.N.; Hammond, B.L.; Lester, W.A. Jr.

    1985-09-01

    We discuss recent work with the diffusion quantum Monte Carlo (QMC) method in its application to molecular systems. The formal correspondence of the imaginary time Schroedinger equation to a diffusion equation allows one to calculate quantum mechanical expectation values as Monte Carlo averages over an ensemble of random walks. We report work on atomic and molecular total energies, as well as properties including electron affinities, binding energies, reaction barriers, and moments of the electronic charge distribution. A brief discussion is given on how standard QMC must be modified for calculating properties. Calculated energies and properties are presented for a number of molecular systems, including He, F, F - , H 2 , N, and N 2 . Recent progress in extending the basic QMC approach to the calculation of ''analytic'' (as opposed to finite-difference) derivatives of the energy is presented, together with an H 2 potential-energy curve obtained using analytic derivatives. 39 refs., 1 fig., 2 tabs

  9. Methodologies for Reservoir Characterization Using Fluid Inclusion Gas Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Dilley, Lorie M. [Hattenburg Dilley & Linnell, LLC, Anchorage, AL (United States)

    2015-04-13

    The purpose of this project was to: 1) evaluate the relationship between geothermal fluid processes and the compositions of the fluid inclusion gases trapped in the reservoir rocks; and 2) develop methodologies for interpreting fluid inclusion gas data in terms of the chemical, thermal and hydrological properties of geothermal reservoirs. Phase 1 of this project was designed to conduct the following: 1) model the effects of boiling, condensation, conductive cooling and mixing on selected gaseous species; using fluid compositions obtained from geothermal wells, 2) evaluate, using quantitative analyses provided by New Mexico Tech (NMT), how these processes are recorded by fluid inclusions trapped in individual crystals; and 3) determine if the results obtained on individual crystals can be applied to the bulk fluid inclusion analyses determined by Fluid Inclusion Technology (FIT). Our initial studies however, suggested that numerical modeling of the data would be premature. We observed that the gas compositions, determined on bulk and individual samples were not the same as those discharged by the geothermal wells. Gases discharged from geothermal wells are CO2-rich and contain low concentrations of light gases (i.e. H2, He, N, Ar, CH4). In contrast many of our samples displayed enrichments in these light gases. Efforts were initiated to evaluate the reasons for the observed gas distributions. As a first step, we examined the potential importance of different reservoir processes using a variety of commonly employed gas ratios (e.g. Giggenbach plots). The second technical target was the development of interpretational methodologies. We have develop methodologies for the interpretation of fluid inclusion gas data, based on the results of Phase 1, geologic interpretation of fluid inclusion data, and integration of the data. These methodologies can be used in conjunction with the relevant geological and hydrological information on the system to

  10. COST Action CM1201 "Biomimetic Radical Chemistry": free radical chemistry successfully meets many disciplines

    Czech Academy of Sciences Publication Activity Database

    Ferreri, C.; Golding, B. T.; Jahn, Ullrich; Ravanat, J. L.

    2016-01-01

    Roč. 50, Suppl 1 (2016), S112-S128 ISSN 1071-5762 Institutional support: RVO:61388963 Keywords : radical enzyme * membrane stress * phospholipid remodeling * DNA damage and repair * biomimetic models * bio-inspired synthetic methodologies Subject RIV: CC - Organic Chemistry Impact factor: 3.188, year: 2016 http://www.tandfonline.com/doi/full/10.1080/10715762.2016.1248961

  11. Quantum information processing with superconducting circuits: a review

    Science.gov (United States)

    Wendin, G.

    2017-10-01

    During the last ten years, superconducting circuits have passed from being interesting physical devices to becoming contenders for near-future useful and scalable quantum information processing (QIP). Advanced quantum simulation experiments have been shown with up to nine qubits, while a demonstration of quantum supremacy with fifty qubits is anticipated in just a few years. Quantum supremacy means that the quantum system can no longer be simulated by the most powerful classical supercomputers. Integrated classical-quantum computing systems are already emerging that can be used for software development and experimentation, even via web interfaces. Therefore, the time is ripe for describing some of the recent development of superconducting devices, systems and applications. As such, the discussion of superconducting qubits and circuits is limited to devices that are proven useful for current or near future applications. Consequently, the centre of interest is the practical applications of QIP, such as computation and simulation in Physics and Chemistry.

  12. Academic Training: The World of Quantum Matter

    CERN Multimedia

    Françoise Benz

    2006-01-01

    2005-2006 ACADEMIC TRAINING PROGRAMME LECTURE SERIES 23, 24, 25, 26 January 2006 from 11:00 to 12:00 - Main Auditorium, bldg. 500 The World of Quantum Matter M. WEIDEMUELLER / Albert-Ludwigs-Universität Freiburg In my lecture series, I will present the recent spectacular advances in the field of quantum gases and macroscopic quantum physics. A variety of subjects will be covered including Bose condensates and degenerate Fermi gases, ultracold molecules and chemistry near absolute zero, Rydberg gases, single-atom manipulation, quantum information processing, as well as applications of cold atoms as precision targets. The topics of the lectures are: Physics near absolute zero Bose condensation and Fermi degeneracy Molecules, Rydberg gases and other exotic species Single-atom manipulation, quantum information processing and ultracold atoms as targets in storage rings. ENSEIGNEMENT ACADEMIQUE ACADEMIC TRAINING Françoise Benz 73127 academic.training@cern.ch If you wish to participate in one of the f...

  13. Nonconservative Forces via Quantum Reservoir Engineering

    Science.gov (United States)

    Vuglar, Shanon L.; Zhdanov, Dmitry V.; Cabrera, Renan; Seideman, Tamar; Jarzynski, Christopher; Bondar, Denys I.

    2018-06-01

    A systematic approach is given for engineering dissipative environments that steer quantum wave packets along desired trajectories. The methodology is demonstrated with several illustrative examples: environment-assisted tunneling, trapping, effective mass assignment, and pseudorelativistic behavior. Nonconservative stochastic forces do not inevitably lead to decoherence—we show that purity can be well preserved. These findings highlight the flexibility offered by nonequilibrium open quantum dynamics.

  14. Quantum mechanical facets of chemical bonds

    International Nuclear Information System (INIS)

    Daudel, R.

    1976-01-01

    To define the concept of bond is both a central problem of quantum chemistry and a difficult one. The concept of bond appeared little by little in the mind of chemists from empirical observations. From the wave-mechanical viewpoint it is not an observable. Therefore there is no precise operator associated with that concept. As a consequence there is not a unique approach to the idea of chemical bond. This is why it is preferred to present various quantum mechanical facets, e.g. the energetic facet, the density facet, the partitioning facet and the functional facet, of that important concept. (Auth.)

  15. Quantum dots as chemiluminescence enhancers tested by sequential injection technique: Comparison of flow and flow-batch conditions

    Czech Academy of Sciences Publication Activity Database

    Sklenářová, H.; Voráčová, Ivona; Chocholouš, P.; Polášek, M.

    2017-01-01

    Roč. 184, APR (2017), s. 235-241 ISSN 0022-2313 Institutional support: RVO:68081715 Keywords : quantum dots * chemiluminescence * sequentialinjectionanalysis Subject RIV: CB - Analytical Chemistry, Separation OBOR OECD: Analytical chemistry Impact factor: 2.686, year: 2016

  16. Quantum Chemical Approach to Estimating the Thermodynamics of Metabolic Reactions

    OpenAIRE

    Adrian Jinich; Dmitrij Rappoport; Ian Dunn; Benjamin Sanchez-Lengeling; Roberto Olivares-Amaya; Elad Noor; Arren Bar Even; Alán Aspuru-Guzik

    2014-01-01

    Thermodynamics plays an increasingly important role in modeling and engineering metabolism. We present the first nonempirical computational method for estimating standard Gibbs reaction energies of metabolic reactions based on quantum chemistry, which can help fill in the gaps in the existing thermodynamic data. When applied to a test set of reactions from core metabolism, the quantum chemical approach is comparable in accuracy to group contribution methods for isomerization and group transfe...

  17. Development of a fluidized bed agglomeration modeling methodology to include particle-level heterogeneities in ash chemistry and granular physics

    Science.gov (United States)

    Khadilkar, Aditi B.

    The utility of fluidized bed reactors for combustion and gasification can be enhanced if operational issues such as agglomeration are mitigated. The monetary and efficiency losses could be avoided through a mechanistic understanding of the agglomeration process and prediction of operational conditions that promote agglomeration. Pilot-scale experimentation prior to operation for each specific condition can be cumbersome and expensive. So the development of a mathematical model would aid predictions. With this motivation, the study comprised of the following model development stages- 1) development of an agglomeration modeling methodology based on binary particle collisions, 2) study of heterogeneities in ash chemical composition and gaseous atmosphere, 3) computation of a distribution of particle collision frequencies based on granular physics for a poly-disperse particle size distribution, 4) combining the ash chemistry and granular physics inputs to obtain agglomerate growth probabilities and 5) validation of the modeling methodology. The modeling methodology comprised of testing every binary particle collision in the system for sticking, based on the extent of dissipation of the particles' kinetic energy through viscous dissipation by slag-liquid (molten ash) covering the particles. In the modeling methodology developed in this study, thermodynamic equilibrium calculations are used to estimate the amount of slag-liquid in the system, and the changes in particle collision frequencies are accounted for by continuously tracking the number density of the various particle sizes. In this study, the heterogeneities in chemical composition of fuel ash were studied by separating the bulk fuel into particle classes that are rich in specific minerals. FactSage simulations were performed on two bituminous coals and an anthracite to understand the effect of particle-level heterogeneities on agglomeration. The mineral matter behavior of these constituent classes was studied

  18. Multi-Objective Optimization of Moving-magnet Linear Oscillatory Motor Using Response Surface Methodology with Quantum-Behaved PSO Operator

    Science.gov (United States)

    Lei, Meizhen; Wang, Liqiang

    2018-01-01

    To reduce the difficulty of manufacturing and increase the magnetic thrust density, a moving-magnet linear oscillatory motor (MMLOM) without inner-stators was Proposed. To get the optimal design of maximum electromagnetic thrust with minimal permanent magnetic material, firstly, the 3D finite element analysis (FEA) model of the MMLOM was built and verified by comparison with prototype experiment result. Then the influence of design parameters of permanent magnet (PM) on the electromagnetic thrust was systematically analyzed by the 3D FEA to get the design parameters. Secondly, response surface methodology (RSM) was employed to build the response surface model of the new MMLOM, which can obtain an analytical model of the PM volume and thrust. Then a multi-objective optimization methods for design parameters of PM, using response surface methodology (RSM) with a quantum-behaved PSO (QPSO) operator, was proposed. Then the way to choose the best design parameters of PM among the multi-objective optimization solution sets was proposed. Then the 3D FEA of the optimal design candidates was compared. The comparison results showed that the proposed method can obtain the best combination of the geometric parameters of reducing the PM volume and increasing the thrust.

  19. 25th Anniversary Article: Colloidal Quantum Dot Materials and Devices: A Quarter-Century of Advances

    KAUST Repository

    Kim, Jin Young

    2013-09-01

    Colloidal quantum dot (CQD) optoelectronics offers a compelling combination of low-cost, large-area solution processing, and spectral tunability through the quantum size effect. Since early reports of size-tunable light emission from solution-synthesized CQDs over 25 years ago, tremendous progress has been made in synthesis and assembly, optical and electrical properties, materials processing, and optoelectronic applications of these materials. Here some of the major developments in this field are reviewed, touching on key milestones as well as future opportunities. Colloidal quantum dots offer a compelling combination of low-cost and large-area solution processing and spectral tunability via the quantum size effect. These materials are promising in a wide range of optoelectronic applications. The quarter-century-long history of the colloidal quantum dot field is reviewed, beginning with early discoveries in synthesis and physical chemistry, through foundational advances in materials processing, chemistry, and understanding, and concluding with an account of recent breakthroughs that have produced record-setting solar cells. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Lectures on quantum mechanics

    International Nuclear Information System (INIS)

    Weinberg, Steven

    2015-01-01

    Quantum mechanics represents the central revolution of modern natural science and reaches in its importance farely beyond physics. Neither chemistry nor biology on the molecular scale would be understandable without it. Modern information technology from the laptop over the mobile telephone and the flat screen until the supercomputer would be unthinkable without quantum-mechanical effects. It desribes the world on the atomic and subatomic scale and is by this the starting point of our modern worldview. The Nobel-prize carrier Steven Weinberg has done ever among others by his theory of the unification of the weak and the electromagnetic interaction one of the most important contributions to this revolution. In this book he reproduces his personal view of quantum mechanics, which captivates by its strictly logic construction, precise linguistic representation, and mathematical clearness and completeness. This book appeals to studyings of natural sciences, especially of physics. Accompanied is the test by exercise problems, which allow the studying to apply immediately the knowledge, but also test their understanding. Because of its precision and clearness ''Lectures on Quantum Mechanics'' by Weinberg is also essentially suited for the self-study.

  1. Quantum optics, molecular spectroscopy and low-temperaturespectroscopy: general discussion

    Czech Academy of Sciences Publication Activity Database

    Orrit, M.; Evans, G.; Cordes, T.; Kratochvílová, Irena

    2015-01-01

    Roč. 184, Sep (2015), 275-303 ISSN 1359-6640 R&D Projects: GA TA ČR TA04020156 Institutional support: RVO:68378271 Keywords : quantum optics * molecular spectroscopy Subject RIV: CD - Macromolecular Chemistry Impact factor: 3.544, year: 2015

  2. Coupled-cluster calculations for ground and excited states of closed- and open-shell nuclei using methods of quantum chemistry

    International Nuclear Information System (INIS)

    Wloch, Marta; Gour, Jeffrey R; Piecuch, Piotr; Dean, David J; Hjorth-Jensen, Morten; Papenbrock, Thomas

    2005-01-01

    We discuss large-scale ab initio calculations of ground and excited states of 16 O and preliminary calculations for 15 O and 17 O using coupled-cluster methods and algorithms developed in quantum chemistry. By using realistic two-body interactions and the renormalized form of the Hamiltonian obtained with a no-core G-matrix approach, we are able to obtain the virtually converged results for 16 O and promising results for 15 O and 17 O at the level of two-body interactions. The calculated properties other than binding and excitation energies include charge radius and charge form factor. The relatively low costs of coupled-cluster calculations, which are characterized by the low-order polynomial scaling with the system size, enable us to probe large model spaces with up to seven or eight major oscillator shells, for which nontruncated shell-model calculations for nuclei with A = 15-17 active particles are presently not possible

  3. Determination of equilibrium structures of bromothymol blue revealed by using quantum chemistry with an aid of multivariate analysis of electronic absorption spectra

    Science.gov (United States)

    Shimada, Toru; Hasegawa, Takeshi

    2017-10-01

    The pH dependent chemical structures of bromothymol blue (BTB), which have long been under controversy, are determined by employing a combined technique of multivariate analysis of electronic absorption spectra and quantum chemistry. Principle component analysis (PCA) of the pH dependent spectra apparently reveals that only two chemical species are adequate to fully account for the color changes, with which the spectral decomposition is readily performed by using augmented alternative least-squares (ALS) regression analysis. The quantity variation by the ALS analysis also reveals the practical acid dissociation constant, pKa‧. The determination of pKa‧ is performed for various ionic strengths, which reveals the thermodynamic acid constant (pKa = 7.5) and the number of charge on each chemical species; the yellow form is negatively charged species of - 1 and the blue form that of - 2. On this chemical information, the quantum chemical calculation is carried out to find that BTB molecules take the pure quinoid form in an acid solution and the quinoid-phenolate form in an alkaline solution. The time-dependent density functional theory (TD-DFT) calculations for the theoretically determined chemical structures account for the peak shift of the electronic spectra. In this manner, the structures of all the chemical species appeared in equilibrium have finally been confirmed.

  4. Relativistic quantum chaos-An emergent interdisciplinary field.

    Science.gov (United States)

    Lai, Ying-Cheng; Xu, Hong-Ya; Huang, Liang; Grebogi, Celso

    2018-05-01

    Quantum chaos is referred to as the study of quantum manifestations or fingerprints of classical chaos. A vast majority of the studies were for nonrelativistic quantum systems described by the Schrödinger equation. Recent years have witnessed a rapid development of Dirac materials such as graphene and topological insulators, which are described by the Dirac equation in relativistic quantum mechanics. A new field has thus emerged: relativistic quantum chaos. This Tutorial aims to introduce this field to the scientific community. Topics covered include scarring, chaotic scattering and transport, chaos regularized resonant tunneling, superpersistent currents, and energy level statistics-all in the relativistic quantum regime. As Dirac materials have the potential to revolutionize solid-state electronic and spintronic devices, a good understanding of the interplay between chaos and relativistic quantum mechanics may lead to novel design principles and methodologies to enhance device performance.

  5. Relativistic quantum chaos—An emergent interdisciplinary field

    Science.gov (United States)

    Lai, Ying-Cheng; Xu, Hong-Ya; Huang, Liang; Grebogi, Celso

    2018-05-01

    Quantum chaos is referred to as the study of quantum manifestations or fingerprints of classical chaos. A vast majority of the studies were for nonrelativistic quantum systems described by the Schrödinger equation. Recent years have witnessed a rapid development of Dirac materials such as graphene and topological insulators, which are described by the Dirac equation in relativistic quantum mechanics. A new field has thus emerged: relativistic quantum chaos. This Tutorial aims to introduce this field to the scientific community. Topics covered include scarring, chaotic scattering and transport, chaos regularized resonant tunneling, superpersistent currents, and energy level statistics—all in the relativistic quantum regime. As Dirac materials have the potential to revolutionize solid-state electronic and spintronic devices, a good understanding of the interplay between chaos and relativistic quantum mechanics may lead to novel design principles and methodologies to enhance device performance.

  6. A Contemporary Introduction to Essential Oils: Chemistry, Bioactivity and Prospects for Australian Agriculture

    OpenAIRE

    Nicholas Sadgrove; Graham Jones

    2015-01-01

    This review is a comprehensive introduction to pertinent aspects of the extraction methodology, chemistry, analysis and pharmacology of essential oils, whilst providing a background of general organic chemistry concepts to readers from non-chemistry oriented backgrounds. Furthermore, it describes the historical aspects of essential oil research whilst exploring contentious issues of terminology. This follows with an examination of essential oil producing plants in the Australian context with ...

  7. Quantum Chemistry beyond Born–Oppenheimer Approximation on a Quantum Computer: A Simulated Phase Estimation Study

    Czech Academy of Sciences Publication Activity Database

    Veis, Libor; Višňák, Jakub; Nishizawa, H.; Nakai, H.; Pittner, Jiří

    2016-01-01

    Roč. 116, č. 18 (2016), s. 1328-1336 ISSN 0020-7608 R&D Projects: GA ČR GA203/08/0626 Institutional support: RVO:61388955 Keywords : Born-Oppenheimer approximation * nuclear orbital plus molecular orbital method * phase estimation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.920, year: 2016

  8. The performance of low-cost commercial cloud computing as an alternative in computational chemistry.

    Science.gov (United States)

    Thackston, Russell; Fortenberry, Ryan C

    2015-05-05

    The growth of commercial cloud computing (CCC) as a viable means of computational infrastructure is largely unexplored for the purposes of quantum chemistry. In this work, the PSI4 suite of computational chemistry programs is installed on five different types of Amazon World Services CCC platforms. The performance for a set of electronically excited state single-point energies is compared between these CCC platforms and typical, "in-house" physical machines. Further considerations are made for the number of cores or virtual CPUs (vCPUs, for the CCC platforms), but no considerations are made for full parallelization of the program (even though parallelization of the BLAS library is implemented), complete high-performance computing cluster utilization, or steal time. Even with this most pessimistic view of the computations, CCC resources are shown to be more cost effective for significant numbers of typical quantum chemistry computations. Large numbers of large computations are still best utilized by more traditional means, but smaller-scale research may be more effectively undertaken through CCC services. © 2015 Wiley Periodicals, Inc.

  9. Chemical Reactivity as Described by Quantum Chemical Methods

    Directory of Open Access Journals (Sweden)

    F. De Proft

    2002-04-01

    Full Text Available Abstract: Density Functional Theory is situated within the evolution of Quantum Chemistry as a facilitator of computations and a provider of new, chemical insights. The importance of the latter branch of DFT, conceptual DFT is highlighted following Parr's dictum "to calculate a molecule is not to understand it". An overview is given of the most important reactivity descriptors and the principles they are couched in. Examples are given on the evolution of the structure-property-wave function triangle which can be considered as the central paradigm of molecular quantum chemistry to (for many purposes a structure-property-density triangle. Both kinetic as well as thermodynamic aspects can be included when further linking reactivity to the property vertex. In the field of organic chemistry, the ab initio calculation of functional group properties and their use in studies on acidity and basicity is discussed together with the use of DFT descriptors to study the kinetics of SN2 reactions and the regioselectivity in Diels Alder reactions. Similarity in reactivity is illustrated via a study on peptide isosteres. In the field of inorganic chemistry non empirical studies of adsorption of small molecules in zeolite cages are discussed providing Henry constants and separation constants, the latter in remarkable good agreement with experiments. Possible refinements in a conceptual DFT context are presented. Finally an example from biochemistry is discussed : the influence of point mutations on the catalytic activity of subtilisin.

  10. Artificial Intelligence Support for Computational Chemistry

    Science.gov (United States)

    Duch, Wlodzislaw

    Possible forms of artificial intelligence (AI) support for quantum chemistry are discussed. Questions addressed include: what kind of support is desirable, what kind of support is feasible, what can we expect in the coming years. Advantages and disadvantages of current AI techniques are presented and it is argued that at present the memory-based systems are the most effective for large scale applications. Such systems may be used to predict the accuracy of calculations and to select the least expensive methods and basis sets belonging to the same accuracy class. Advantages of the Feature Space Mapping as an improvement on the memory based systems are outlined and some results obtained in classification problems given. Relevance of such classification systems to computational chemistry is illustrated with two examples showing similarity of results obtained by different methods that take electron correlation into account.

  11. Quantum computing applied to calculations of molecular energies

    Czech Academy of Sciences Publication Activity Database

    Pittner, Jiří; Veis, L.

    2011-01-01

    Roč. 241, - (2011), 151-phys ISSN 0065-7727. [National Meeting and Exposition of the American-Chemical-Society (ACS) /241./. 27.03.2011-31.03.2011, Anaheim] Institutional research plan: CEZ:AV0Z40400503 Keywords : molecular energie * quantum computers Subject RIV: CF - Physical ; Theoretical Chemistry

  12. A Data Mining Approach to Study the Impact of the Methodology Followed in Chemistry Lab Classes on the Weight Attributed by the Students to the Lab Work on Learning and Motivation

    Science.gov (United States)

    Figueiredo, M.; Esteves, L.; Neves, J.; Vicente, H.

    2016-01-01

    This study reports the use of data mining tools in order to examine the influence of the methodology used in chemistry lab classes, on the weight attributed by the students to the lab work on learning and own motivation. The answer frequency analysis was unable to discriminate the opinions expressed by the respondents according to the type of the…

  13. Catalysis as a foundational pillar of green chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Anastas, Paul T. [White House Office of Science and Technology Policy, Department of Chemistry, University of Nottingham Nottingham, (United Kingdom); Kirchhoff, Mary M. [U.S. Environmental Protection Agency and Trinity College, Washington, DC (United States); Williamson, Tracy C. [U.S. Environmental Protection Agency, Washington, DC (United States)

    2001-11-30

    Catalysis is one of the fundamental pillars of green chemistry, the design of chemical products and processes that reduce or eliminate the use and generation of hazardous substances. The design and application of new catalysts and catalytic systems are simultaneously achieving the dual goals of environmental protection and economic benefit. Green chemistry, the design of chemical products and processes that reduce or eliminate the use and generation of hazardous substances, is an overarching approach that is applicable to all aspects of chemistry. From feedstocks to solvents, to synthesis and processing, green chemistry actively seeks ways to produce materials in a way that is more benign to human health and the environment. The current emphasis on green chemistry reflects a shift away from the historic 'command-and-control' approach to environmental problems that mandated waste treatment and control and clean up through regulation, and toward preventing pollution at its source. Rather than accepting waste generation and disposal as unavoidable, green chemistry seeks new technologies that are cleaner and economically competitive. Utilizing green chemistry for pollution prevention demonstrates the power and beauty of chemistry: through careful design, society can enjoy the products on which we depend while benefiting the environment. The economic benefits of green chemistry are central drivers in its advancement. Industry is adopting green chemistry methodologies because they improve the corporate bottom line. A wide array of operating costs are decreased through the use of green chemistry. When less waste is generated, environmental compliance costs go down. Treatment and disposal become unnecessary when waste is eliminated. Decreased solvent usage and fewer processing steps lessen the material and energy costs of manufacturing and increase material efficiency. The environmental, human health, and the economic advantages realized through green chemistry

  14. Extending Halogen-based Medicinal Chemistry to Proteins: IODO-INSULIN AS A CASE STUDY.

    Science.gov (United States)

    El Hage, Krystel; Pandyarajan, Vijay; Phillips, Nelson B; Smith, Brian J; Menting, John G; Whittaker, Jonathan; Lawrence, Michael C; Meuwly, Markus; Weiss, Michael A

    2016-12-30

    Insulin, a protein critical for metabolic homeostasis, provides a classical model for protein design with application to human health. Recent efforts to improve its pharmaceutical formulation demonstrated that iodination of a conserved tyrosine (Tyr B26 ) enhances key properties of a rapid-acting clinical analog. Moreover, the broad utility of halogens in medicinal chemistry has motivated the use of hybrid quantum- and molecular-mechanical methods to study proteins. Here, we (i) undertook quantitative atomistic simulations of 3-[iodo-Tyr B26 ]insulin to predict its structural features, and (ii) tested these predictions by X-ray crystallography. Using an electrostatic model of the modified aromatic ring based on quantum chemistry, the calculations suggested that the analog, as a dimer and hexamer, exhibits subtle differences in aromatic-aromatic interactions at the dimer interface. Aromatic rings (Tyr B16 , Phe B24 , Phe B25 , 3-I-Tyr B26 , and their symmetry-related mates) at this interface adjust to enable packing of the hydrophobic iodine atoms within the core of each monomer. Strikingly, these features were observed in the crystal structure of a 3-[iodo-Tyr B26 ]insulin analog (determined as an R 6 zinc hexamer). Given that residues B24-B30 detach from the core on receptor binding, the environment of 3-I-Tyr B26 in a receptor complex must differ from that in the free hormone. Based on the recent structure of a "micro-receptor" complex, we predict that 3-I-Tyr B26 engages the receptor via directional halogen bonding and halogen-directed hydrogen bonding as follows: favorable electrostatic interactions exploiting, respectively, the halogen's electron-deficient σ-hole and electronegative equatorial band. Inspired by quantum chemistry and molecular dynamics, such "halogen engineering" promises to extend principles of medicinal chemistry to proteins. © 2016 by The American Society for Biochemistry and Molecular Biology, Inc.

  15. Green wet chemical route to synthesize capped CdSe quantum dots

    Indian Academy of Sciences (India)

    In the present work, we report green synthesis of tartaric acid (TA) and triethanolamine (TEA) capped ... CdSe quantum dots; chemical bath deposition; capping; green chemistry; nanomaterials. 1. .... at high concentration of nanoparticles.

  16. Magnetic polyoxometalates: from molecular magnetism to molecular spintronics and quantum computing.

    Science.gov (United States)

    Clemente-Juan, Juan M; Coronado, Eugenio; Gaita-Ariño, Alejandro

    2012-11-21

    In this review we discuss the relevance of polyoxometalate (POM) chemistry to provide model objects in molecular magnetism. We present several potential applications in nanomagnetism, in particular, in molecular spintronics and quantum computing.

  17. Coupled harmonic oscillators and their quantum entanglement

    Science.gov (United States)

    Makarov, Dmitry N.

    2018-04-01

    A system of two coupled quantum harmonic oscillators with the Hamiltonian H ̂=1/2 (1/m1p̂1 2+1/m2p̂2 2+A x12+B x22+C x1x2) can be found in many applications of quantum and nonlinear physics, molecular chemistry, and biophysics. The stationary wave function of such a system is known, but its use for the analysis of quantum entanglement is complicated because of the complexity of computing the Schmidt modes. Moreover, there is no exact analytical solution to the nonstationary Schrodinger equation H ̂Ψ =i ℏ ∂/Ψ ∂ t and Schmidt modes for such a dynamic system. In this paper we find a solution to the nonstationary Schrodinger equation; we also find in an analytical form a solution to the Schmidt mode for both stationary and dynamic problems. On the basis of the Schmidt modes, the quantum entanglement of the system under consideration is analyzed. It is shown that for certain parameters of the system, quantum entanglement can be very large.

  18. Synthesis of strongly fluorescent graphene quantum dots by cage-opening buckminsterfullerene

    Czech Academy of Sciences Publication Activity Database

    Chua, C. K.; Sofer, Z.; Šimek, P.; Jankovský, O.; Klímová, K.; Bakardjieva, Snejana; Hrdličková-Kučková, Š.; Pumera, M.

    2015-01-01

    Roč. 9, č. 3 (2015), s. 2548-2555 ISSN 1936-0851 Institutional support: RVO:61388980 Keywords : fullerenes * graphene * luminescence * oxidation * quantum dots Subject RIV: CA - Inorganic Chemistry Impact factor: 13.334, year: 2015

  19. The exposure of bacteria to CdTe-core quantum dots: the importance of surface chemistry on cytotoxicity

    Energy Technology Data Exchange (ETDEWEB)

    Schneider, Raphael [DCPR, Departement de Chimie Physique de Reactions, Nancy Universite, CNRS, 1 rue Grandville, BP 20451, F-54001 Nancy (France); Wolpert, Cecile; Guilloteau, Helene; Lambert, Jacques; Merlin, Christophe [LCPME, Laboratoire de Chimie Physique et Microbiologie pour l' Environnement, Nancy-Universite, CNRS, 405 rue de Vandoeuvre, F-54600 Villers-les-Nancy (France); Balan, Lavinia [DPG, Departement de Photochimie Generale, UMR CNRS 7525, Universite de Haute Alsace, ENSCMu, 3 rue Alfred Werner, F-68093 Mulhouse (France)], E-mail: Christophe.Merlin@pharma.uhp-nancy.fr

    2009-06-03

    A series of water-soluble CdTe-core quantum dots (QDs) with diameters below 5.0 nm and functionalized at their surface with polar ligands such as thioglycolic acid (TGA) or the tripeptide glutathione (GSH) were synthesized and characterized by UV-vis absorption spectroscopy, their photoluminescence measurements, atomic force microscopy (AFM) and transmission electron microscopy (TEM). Because cell elongations and growth inhibitions were observed during labeling experiments, the cytotoxicity of CdTe-core QDs was investigated. Using growth inhibition tests combining different bacterial strains with different CdTe-core QDs, it was possible to demonstrate that the cytotoxicity of QDs towards bacteria depends on exposure concentrations, surface chemistry and coating, and that it varied with the strain considered. Growth inhibition tests carried out with heavy-metal-resistant bacteria, as well as ICP-AES analyses of cadmium species released by CdTe-TGA QDs, demonstrated that the leakage of Cd{sup 2+} is not the main source of QD toxicity. Our study suggests that QD cytotoxicity is rather due to the formation of TeO{sub 2} and probably the existence of CdO formed by surface oxidation. In this respect, QDs possessing a CdO shell appeared very toxic.

  20. Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization.

    Science.gov (United States)

    Crespo, Alejandro; Rodriguez-Granillo, Agustina; Lim, Victoria T

    2017-01-01

    The development and application of quantum mechanics (QM) methodologies in computer- aided drug design have flourished in the last 10 years. Despite the natural advantage of QM methods to predict binding affinities with a higher level of theory than those methods based on molecular mechanics (MM), there are only a few examples where diverse sets of protein-ligand targets have been evaluated simultaneously. In this work, we review recent advances in QM docking and scoring for those cases in which a systematic analysis has been performed. In addition, we introduce and validate a simplified QM/MM expression to compute protein-ligand binding energies. Overall, QMbased scoring functions are generally better to predict ligand affinities than those based on classical mechanics. However, the agreement between experimental activities and calculated binding energies is highly dependent on the specific chemical series considered. The advantage of more accurate QM methods is evident in cases where charge transfer and polarization effects are important, for example when metals are involved in the binding process or when dispersion forces play a significant role as in the case of hydrophobic or stacking interactions. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  1. E.C.C.C.1 Computational Chemistry: F.E.C.S. Conference. Proceedings

    International Nuclear Information System (INIS)

    Bernardi, F.; Rivail, J.; Cernusak, I.; Gasteiger, J.; Robb, M.; Soulie, E.; Troyanowsky, C.; Varmuza, K.

    1995-01-01

    These proceedings represent the papers presented at the First European Conference on Computational Chemistry held in Nancy, France. The papers presented fall into three groups:1. Methods and applications of quantum molecular modeling, 2. Classical molecular modeling, 3. Methods and applications in the treatment of chemical information. The papers represent a fair and balanced survey of the present trends of European research in computational chemistry. There were 237 papers presented and 10 have been abstracted for the Energy Science and Technology database

  2. Chalcone: A Privileged Structure in Medicinal Chemistry.

    Science.gov (United States)

    Zhuang, Chunlin; Zhang, Wen; Sheng, Chunquan; Zhang, Wannian; Xing, Chengguo; Miao, Zhenyuan

    2017-06-28

    Privileged structures have been widely used as an effective template in medicinal chemistry for drug discovery. Chalcone is a common simple scaffold found in many naturally occurring compounds. Many chalcone derivatives have also been prepared due to their convenient synthesis. These natural products and synthetic compounds have shown numerous interesting biological activities with clinical potentials against various diseases. This review aims to highlight the recent evidence of chalcone as a privileged scaffold in medicinal chemistry. Multiple aspects of chalcone will be summarized herein, including the isolation of novel chalcone derivatives, the development of new synthetic methodologies, the evaluation of their biological properties, and the exploration of the mechanisms of action as well as target identification. This review is expected to be a comprehensive, authoritative, and critical review of the chalcone template to the chemistry community.

  3. Interfacial chemistry and the design of solid-phase nucleic acid hybridization assays using immobilized quantum dots as donors in fluorescence resonance energy transfer.

    Science.gov (United States)

    Algar, W Russ; Krull, Ulrich J

    2011-01-01

    The use of quantum dots (QDs) as donors in fluorescence resonance energy transfer (FRET) offer several advantages for the development of multiplexed solid-phase QD-FRET nucleic acid hybridization assays. Designs for multiplexing have been demonstrated, but important challenges remain in the optimization of these systems. In this work, we identify several strategies based on the design of interfacial chemistry for improving sensitivity, obtaining lower limits of detection (LOD) and enabling the regeneration and reuse of solid-phase QD-FRET hybridization assays. FRET-sensitized emission from acceptor dyes associated with hybridization events at immobilized QD donors provides the analytical signal in these assays. The minimization of active sensing area reduces background from QD donor PL and allows the resolution of smaller amounts of acceptor emission, thus lowering the LOD. The association of multiple acceptor dyes with each hybridization event can enhance FRET efficiency, thereby improving sensitivity. Many previous studies have used interfacial protein layers to generate selectivity; however, transient destabilization of these layers is shown to prevent efficient regeneration. To this end, we report a protein-free interfacial chemistry and demonstrate the specific detection of as little as 2 pmol of target, as well as an improved capacity for regeneration.

  4. Physical chemistry II essentials

    CERN Document Server

    REA, The Editors of

    1992-01-01

    REA's Essentials provide quick and easy access to critical information in a variety of different fields, ranging from the most basic to the most advanced. As its name implies, these concise, comprehensive study guides summarize the essentials of the field covered. Essentials are helpful when preparing for exams, doing homework and will remain a lasting reference source for students, teachers, and professionals. Physical Chemistry II includes reaction mechanisms, theoretical approaches to chemical kinetics, gravitational work, electrical and magnetic work, surface work, kinetic theory, collisional and transport properties of gases, statistical mechanics, matter and waves, quantum mechanics, and rotations and vibrations of atoms and molecules.

  5. NATO Advanced Study Institute on Fundamental and Technological Aspects of Organo-f-Element Chemistry

    CERN Document Server

    Fragalà, Ignazio

    1985-01-01

    The past decade has seen a dramatic acceleration of activity and interest in phenomena surrounding lanthanide and actinide organo­ metallic compounds. Around the world, active research in organo-f­ element synthesis, chemistry, catalysis, crystallography, and quantum chemistry is in progress. This activity has spanned a remarkably wide range of disciplines, from synthetic/mechanistic inorganic and organic chemistry to radiochemistry, catalytic chemistry, spectroscopy (vibra­ tional, optical, magnetic resonance, photoelectron, Mossbauer), X-ray and neutron diffraction structural analysis, as well as to crystal field and molecular orbital theoretical studies at the interface of chemistry and physics. These investigations have been motivated both by fundamental and applied goals. The evidence that f-element organo­ metallic compounds have unique chemical and physical properties which cannot be duplicated by organometallic compounds of d-block elements has suggested many new areas of endeavor and application....

  6. Efficiency enhancement of solid-state PbS quantum dot-sensitized solar cells with Al2O3 barrier layer

    KAUST Repository

    Brennan, Thomas P.; Trejo, Orlando; Roelofs, Katherine E.; Xu, John; Prinz, Fritz B.; Bent, Stacey F.

    2013-01-01

    Atomic layer deposition (ALD) was used to grow both PbS quantum dots and Al2O3 barrier layers in a solid-state quantum dot-sensitized solar cell (QDSSC). Barrier layers grown prior to quantum dots resulted in a near-doubling of device efficiency (0.30% to 0.57%) whereas barrier layers grown after quantum dots did not improve efficiency, indicating the importance of quantum dots in recombination processes. © 2013 The Royal Society of Chemistry.

  7. Robust Learning Control Design for Quantum Unitary Transformations.

    Science.gov (United States)

    Wu, Chengzhi; Qi, Bo; Chen, Chunlin; Dong, Daoyi

    2017-12-01

    Robust control design for quantum unitary transformations has been recognized as a fundamental and challenging task in the development of quantum information processing due to unavoidable decoherence or operational errors in the experimental implementation of quantum operations. In this paper, we extend the systematic methodology of sampling-based learning control (SLC) approach with a gradient flow algorithm for the design of robust quantum unitary transformations. The SLC approach first uses a "training" process to find an optimal control strategy robust against certain ranges of uncertainties. Then a number of randomly selected samples are tested and the performance is evaluated according to their average fidelity. The approach is applied to three typical examples of robust quantum transformation problems including robust quantum transformations in a three-level quantum system, in a superconducting quantum circuit, and in a spin chain system. Numerical results demonstrate the effectiveness of the SLC approach and show its potential applications in various implementation of quantum unitary transformations.

  8. Computational chemistry reviews of current trends v.4

    CERN Document Server

    1999-01-01

    This volume presents a balanced blend of methodological and applied contributions. It supplements well the first three volumes of the series, revealing results of current research in computational chemistry. It also reviews the topographical features of several molecular scalar fields. A brief discussion of topographical concepts is followed by examples of their application to several branches of chemistry.The size of a basis set applied in a calculation determines the amount of computer resources necessary for a particular task. The details of a common strategy - the ab initio model potential

  9. Determination of equilibrium structures of bromothymol blue revealed by using quantum chemistry with an aid of multivariate analysis of electronic absorption spectra.

    Science.gov (United States)

    Shimada, Toru; Hasegawa, Takeshi

    2017-10-05

    The pH dependent chemical structures of bromothymol blue (BTB), which have long been under controversy, are determined by employing a combined technique of multivariate analysis of electronic absorption spectra and quantum chemistry. Principle component analysis (PCA) of the pH dependent spectra apparently reveals that only two chemical species are adequate to fully account for the color changes, with which the spectral decomposition is readily performed by using augmented alternative least-squares (ALS) regression analysis. The quantity variation by the ALS analysis also reveals the practical acid dissociation constant, pK a '. The determination of pK a ' is performed for various ionic strengths, which reveals the thermodynamic acid constant (pK a =7.5) and the number of charge on each chemical species; the yellow form is negatively charged species of -1 and the blue form that of -2. On this chemical information, the quantum chemical calculation is carried out to find that BTB molecules take the pure quinoid form in an acid solution and the quinoid-phenolate form in an alkaline solution. The time-dependent density functional theory (TD-DFT) calculations for the theoretically determined chemical structures account for the peak shift of the electronic spectra. In this manner, the structures of all the chemical species appeared in equilibrium have finally been confirmed. Copyright © 2017 Elsevier B.V. All rights reserved.

  10. Contribution of radiation chemistry to the study of metal clusters.

    Science.gov (United States)

    Belloni, J

    1998-11-01

    Radiation chemistry dates from the discovery of radioactivity one century ago by H. Becquerel and P. and M. Curie. The complex phenomena induced by ionizing radiation have been explained progressively. At present, the methodology of radiation chemistry, particularly in the pulsed mode, provides a powerful means to study not only the early processes after the energy absorption, but more generally a broad diversity of chemical and biochemical reaction mechanisms. Among them, the new area of metal cluster chemistry illustrates how radiation chemistry contributed to this field in suggesting fruitful original concepts, in guiding and controlling specific syntheses, and in the detailed elaboration of the mechanisms of complex and long-unsolved processes, such as the dynamics of nucleation, electron transfer catalysis and photographic development.

  11. NATO Advanced Research Workshop on Decoherence, Entanglement and Information Protection in Complex Quantum Systems

    CERN Document Server

    Akulin, V.M; Kurizki, G; Pellegrin, S

    2005-01-01

    This book is a collection of articles on the contemporary status of quantum mechanics, dedicated to the fundamental issues of entanglement, decoherence, irreversibility, information processing, and control of quantum evolution, with a view of possible applications. It has multidisciplinary character and is addressed at a broad readership in physics, computer science, chemistry, and electrical engineering. It is written by the world-leading experts in pertinent fields such as quantum computing, atomic, molecular and optical physics, condensed matter physics, and statistical physics.

  12. A probabilistic approach to controlling crevice chemistry

    International Nuclear Information System (INIS)

    Millett, P.J.; Brobst, G.E.; Riddle, J.

    1995-01-01

    It has been generally accepted that the corrosion of steam generator tubing could be reduced if the local pH in regions where impurities concentrate could be controlled. The practice of molar ratio control is based on this assumption. Unfortunately, due to the complexity of the crevice concentration process, efforts to model the crevice chemistry based on bulk water conditions are quite uncertain. In-situ monitoring of the crevice chemistry is desirable, but may not be achievable in the near future. The current methodology for assessing the crevice chemistry is to monitor the hideout return chemistry when the plant shuts down. This approach also has its shortcomings, but may provide sufficient data to evaluate whether the crevice pH is in a desirable range. In this paper, an approach to controlling the crevice chemistry based on a target molar ratio indicator is introduced. The molar ratio indicator is based on what is believed to be the most reliable hideout return data. Probabilistic arguments are then used to show that the crevice pH will most likely be in a desirable range when the target molar ratio is achieved

  13. Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry.

    Science.gov (United States)

    Domingo, Luis R

    2016-09-30

    A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT), the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through a rigorous quantum chemical analysis of the changes of the electron density as well as the energies associated with these changes along the reaction path in order to understand experimental outcomes. Studies performed using MEDT allow establishing a modern rationalisation and to gain insight into molecular mechanisms and reactivity in Organic Chemistry.

  14. Imaging GABAc Receptors with Ligand-Conjugated Quantum Dots

    Directory of Open Access Journals (Sweden)

    Ian D. Tomlinson

    2007-01-01

    Full Text Available We report a methodology for labeling the GABAc receptor on the surface membrane of intact cells. This work builds upon our earlier work with serotonin-conjugated quantum dots and our studies with PEGylated quantum dots to reduce nonspecific binding. In the current approach, a PEGylated derivative of muscimol was synthesized and attached via an amide linkage to quantum dots coated in an amphiphilic polymer derivative of a modified polyacrylamide. These conjugates were used to image GABAC receptors heterologously expressed in Xenopus laevis oocytes.

  15. Computer Simulations of Quantum Theory of Hydrogen Atom for Natural Science Education Students in a Virtual Lab

    Science.gov (United States)

    Singh, Gurmukh

    2012-01-01

    The present article is primarily targeted for the advanced college/university undergraduate students of chemistry/physics education, computational physics/chemistry, and computer science. The most recent software system such as MS Visual Studio .NET version 2010 is employed to perform computer simulations for modeling Bohr's quantum theory of…

  16. Overview of Stabilizing Ligands for Biocompatible Quantum Dot Nanocrystals

    Directory of Open Access Journals (Sweden)

    Aaron Clapp

    2011-11-01

    Full Text Available Luminescent colloidal quantum dots (QDs possess numerous advantages as fluorophores in biological applications. However, a principal challenge is how to retain the desirable optical properties of quantum dots in aqueous media while maintaining biocompatibility. Because QD photophysical properties are directly related to surface states, it is critical to control the surface chemistry that renders QDs biocompatible while maintaining electronic passivation. For more than a decade, investigators have used diverse strategies for altering the QD surface. This review summarizes the most successful approaches for preparing biocompatible QDs using various chemical ligands.

  17. Quantum and semiclassical spin networks: from atomic and molecular physics to quantum computing and gravity

    Science.gov (United States)

    Aquilanti, Vincenzo; Bitencourt, Ana Carla P.; Ferreira, Cristiane da S.; Marzuoli, Annalisa; Ragni, Mirco

    2008-11-01

    The mathematical apparatus of quantum-mechanical angular momentum (re)coupling, developed originally to describe spectroscopic phenomena in atomic, molecular, optical and nuclear physics, is embedded in modern algebraic settings which emphasize the underlying combinatorial aspects. SU(2) recoupling theory, involving Wigner's 3nj symbols, as well as the related problems of their calculations, general properties, asymptotic limits for large entries, nowadays plays a prominent role also in quantum gravity and quantum computing applications. We refer to the ingredients of this theory—and of its extension to other Lie and quantum groups—by using the collective term of 'spin networks'. Recent progress is recorded about the already established connections with the mathematical theory of discrete orthogonal polynomials (the so-called Askey scheme), providing powerful tools based on asymptotic expansions, which correspond on the physical side to various levels of semi-classical limits. These results are useful not only in theoretical molecular physics but also in motivating algorithms for the computationally demanding problems of molecular dynamics and chemical reaction theory, where large angular momenta are typically involved. As for quantum chemistry, applications of these techniques include selection and classification of complete orthogonal basis sets in atomic and molecular problems, either in configuration space (Sturmian orbitals) or in momentum space. In this paper, we list and discuss some aspects of these developments—such as for instance the hyperquantization algorithm—as well as a few applications to quantum gravity and topology, thus providing evidence of a unifying background structure.

  18. Flow chemistry meets advanced functional materials.

    Science.gov (United States)

    Myers, Rebecca M; Fitzpatrick, Daniel E; Turner, Richard M; Ley, Steven V

    2014-09-22

    Flow chemistry and continuous processing techniques are beginning to have a profound impact on the production of functional materials ranging from quantum dots, nanoparticles and metal organic frameworks to polymers and dyes. These techniques provide robust procedures which not only enable accurate control of the product material's properties but they are also ideally suited to conducting experiments on scale. The modular nature of flow and continuous processing equipment rapidly facilitates reaction optimisation and variation in function of the products. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Quantum Ensemble Classification: A Sampling-Based Learning Control Approach.

    Science.gov (United States)

    Chen, Chunlin; Dong, Daoyi; Qi, Bo; Petersen, Ian R; Rabitz, Herschel

    2017-06-01

    Quantum ensemble classification (QEC) has significant applications in discrimination of atoms (or molecules), separation of isotopes, and quantum information extraction. However, quantum mechanics forbids deterministic discrimination among nonorthogonal states. The classification of inhomogeneous quantum ensembles is very challenging, since there exist variations in the parameters characterizing the members within different classes. In this paper, we recast QEC as a supervised quantum learning problem. A systematic classification methodology is presented by using a sampling-based learning control (SLC) approach for quantum discrimination. The classification task is accomplished via simultaneously steering members belonging to different classes to their corresponding target states (e.g., mutually orthogonal states). First, a new discrimination method is proposed for two similar quantum systems. Then, an SLC method is presented for QEC. Numerical results demonstrate the effectiveness of the proposed approach for the binary classification of two-level quantum ensembles and the multiclass classification of multilevel quantum ensembles.

  20. Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol

    Science.gov (United States)

    Lounnas, Valère; Wedler, Henry B.; Newman, Timothy; Schaftenaar, Gijs; Harrison, Jason G.; Nepomuceno, Gabriella; Pemberton, Ryan; Tantillo, Dean J.; Vriend, Gert

    2014-11-01

    In molecular sciences, articles tend to revolve around 2D representations of 3D molecules, and sighted scientists often resort to 3D virtual reality software to study these molecules in detail. Blind and visually impaired (BVI) molecular scientists have access to a series of audio devices that can help them read the text in articles and work with computers. Reading articles published in this journal, though, is nearly impossible for them because they need to generate mental 3D images of molecules, but the article-reading software cannot do that for them. We have previously designed AsteriX, a web server that fully automatically decomposes articles, detects 2D plots of low molecular weight molecules, removes meta data and annotations from these plots, and converts them into 3D atomic coordinates. AsteriX-BVI goes one step further and converts the 3D representation into a 3D printable, haptic-enhanced format that includes Braille annotations. These Braille-annotated physical 3D models allow BVI scientists to generate a complete mental model of the molecule. AsteriX-BVI uses Molden to convert the meta data of quantum chemistry experiments into BVI friendly formats so that the entire line of scientific information that sighted people take for granted—from published articles, via printed results of computational chemistry experiments, to 3D models—is now available to BVI scientists too. The possibilities offered by AsteriX-BVI are illustrated by a project on the isomerization of a sterol, executed by the blind co-author of this article (HBW).

  1. Surface chemistry and size influence the release of model therapeutic nanoparticles from poly(ethylene glycol) hydrogels

    International Nuclear Information System (INIS)

    Hume, Stephanie L.; Jeerage, Kavita M.

    2013-01-01

    Nanoparticles have emerged as promising therapeutic and diagnostic tools, due to their unique physicochemical properties. The specific core and surface chemistries, as well as nanoparticle size, play critical roles in particle transport and interaction with biological tissue. Localized delivery of therapeutics from hydrogels is well established, but these systems generally release molecules with hydrodynamic radii less than ∼5 nm. Here, model nanoparticles with biologically relevant surface chemistries and diameters between 10 and 35 nm are analyzed for their release from well-characterized hydrogels. Functionalized gold nanoparticles or quantum dots were encapsulated in three-dimensional poly(ethylene glycol) hydrogels with varying mesh size. Nanoparticle size, surface chemistry, and hydrogel mesh size all influenced the release of particles from the hydrogel matrix. Size influenced nanoparticle release as expected, with larger particles releasing at a slower rate. However, citrate-stabilized gold nanoparticles were not released from hydrogels. Negatively charged carboxyl or positively charged amine-functionalized quantum dots were released from hydrogels at slower rates than neutrally charged PEGylated nanoparticles of similar size. Transmission electron microscopy images of gold nanoparticles embedded within hydrogel sections demonstrated uniform particle distribution and negligible aggregation, independent of surface chemistry. The nanoparticle-hydrogel interactions observed in this work will aid in the development of localized nanoparticle delivery systems.

  2. On the measurements of molecular similarity: a connection between quantum chemistry and artificial intelligence

    International Nuclear Information System (INIS)

    Carbo, R.; Calabuig, B.

    1988-01-01

    Molecular similarity measures within the quantum concept of density functions are described and analyzed. It is intended to show how artificial intelligence techniques can be used within the framework of quantum theory, in order to study and classify the molecular structures and their properties. (A.C.A.S) [pt

  3. Protactinium and the intersection of actinide and transition metal chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Richard E.; De Sio, Stephanie; Vallet, Valérie

    2018-02-12

    The role of the 5f and 6d orbitals in the chemistry of the actinide elements has been of considerable interest since their discovery and synthesis. Relativistic effects cause the energetics of the 5f and 6d orbitals to change as the actinide series is traversed left to right imparting a rich and complex chemistry. The 5f and 6d atomic states cross in energy at protactinium (Pa), making it a potential intersection between transition metal and actinide chemistries. Herein, we report the synthesis of a Pa-peroxo cluster, A(6)(Pa4O(O-2)(6)F-12) [A = Rb, Cs, (CH3)(4)N], formed in pursuit of an actinide polyoxometalate. Quantum chemical calculations at the density functional theory level demonstrate equal 5f and 6d orbital participation in the chemistry of Pa and increasing 5f orbital participation for the heavier actinides. Periodic changes in orbital character to the bonding in the early actinides highlights the influence of the 5f orbitals in their reactivity and chemical structure.

  4. Quantum speedup in solving the maximal-clique problem

    Science.gov (United States)

    Chang, Weng-Long; Yu, Qi; Li, Zhaokai; Chen, Jiahui; Peng, Xinhua; Feng, Mang

    2018-03-01

    The maximal-clique problem, to find the maximally sized clique in a given graph, is classically an NP-complete computational problem, which has potential applications ranging from electrical engineering, computational chemistry, and bioinformatics to social networks. Here we develop a quantum algorithm to solve the maximal-clique problem for any graph G with n vertices with quadratic speedup over its classical counterparts, where the time and spatial complexities are reduced to, respectively, O (√{2n}) and O (n2) . With respect to oracle-related quantum algorithms for the NP-complete problems, we identify our algorithm as optimal. To justify the feasibility of the proposed quantum algorithm, we successfully solve a typical clique problem for a graph G with two vertices and one edge by carrying out a nuclear magnetic resonance experiment involving four qubits.

  5. Quantum Effects in Molecule-Based Nanomagnets

    Science.gov (United States)

    Hill, Stephen

    2005-11-01

    Research into molecule-based-magnets has made immense strides in recent years, with the discoveries of all organic molecular magnets, room temperature 3D ordered permanent magnets, and single-molecule magnets (SMMs), the latter exhibiting a host of spectacular quantum phenomena; for a review, see ref. [1]. SMMs represent a molecular approach to nanoscale and sub-nanoscale magnetic particles. They offer all of the advantages of molecular chemistry as well as displaying the superparamagnetic properties of mesoscale magnetic particles of much larger dimensions. They also straddle the interface between classical and quantum behavior; for example, they exhibit quantum tunneling of their magnetization. I will give a general introduction to this area of research, followed by an overview of recent results obtained using high-frequency (40-800 GHz) electron paramagnetic resonance techniques developed at the University of Florida. These results include: an elucidation of the role of molecular symmetry in the magnetic quantum tunneling phenomenon [2]; and the observation of quantum entanglement between pairs of nanomagnets within a supramolecular dimer [3]. 1. D. Gatteschi and R. Sessoli, Angew. Chem. 42, 268 (2003). 2. E. del Barco et al., J. Low Temp. Phys. 140, 119-174 (2005). 3. S. Hill et al., Science 302, 1015 (2003).

  6. Chemistry and the development of research into the structure of matter

    Energy Technology Data Exchange (ETDEWEB)

    Coldanskii, V

    1977-06-01

    Efforts have been made recently to explain the structure of the atomic nucleus and the structure of the electron shell of the atom using a unified quantum mechanics description. The applications are surveyed of the knowledge of the nucleus and electron shell structure in chemistry. Electron paramagnetic resonance, nuclear magnetic resonance and gamma resonance spectrometry are presented as examples.

  7. Proceedings of the conference on frontiers of Quantum Monte Carlo

    International Nuclear Information System (INIS)

    Gubernatis, J.E.

    1986-01-01

    This journal of conference proceedings includes papers on topics such as: computers and science; Quantum Monte Carlo; condensed matter physics (with papers including the statistical error of Green's Function Monte Carlo, a study of Trotter-like approximations, simulations of the Hubbard model, and stochastic simulation of fermions); chemistry (including papers on quantum simulations of aqueous systems, fourier path integral methods, and a study of electron solvation in polar solvents using path integral calculations); atomic molecular and nuclear physics; high-energy physics, and advanced computer designs

  8. Current status and future prospects for enabling chemistry technology in the drug discovery process.

    Science.gov (United States)

    Djuric, Stevan W; Hutchins, Charles W; Talaty, Nari N

    2016-01-01

    This review covers recent advances in the implementation of enabling chemistry technologies into the drug discovery process. Areas covered include parallel synthesis chemistry, high-throughput experimentation, automated synthesis and purification methods, flow chemistry methodology including photochemistry, electrochemistry, and the handling of "dangerous" reagents. Also featured are advances in the "computer-assisted drug design" area and the expanding application of novel mass spectrometry-based techniques to a wide range of drug discovery activities.

  9. Quantum gases finite temperature and non-equilibrium dynamics

    CERN Document Server

    Szymanska, Marzena; Davis, Matthew; Gardiner, Simon

    2013-01-01

    The 1995 observation of Bose-Einstein condensation in dilute atomic vapours spawned the field of ultracold, degenerate quantum gases. Unprecedented developments in experimental design and precision control have led to quantum gases becoming the preferred playground for designer quantum many-body systems. This self-contained volume provides a broad overview of the principal theoretical techniques applied to non-equilibrium and finite temperature quantum gases. Covering Bose-Einstein condensates, degenerate Fermi gases, and the more recently realised exciton-polariton condensates, it fills a gap by linking between different methods with origins in condensed matter physics, quantum field theory, quantum optics, atomic physics, and statistical mechanics. Thematically organised chapters on different methodologies, contributed by key researchers using a unified notation, provide the first integrated view of the relative merits of individual approaches, aided by pertinent introductory chapters and the guidance of ed...

  10. Quantum chemical approach to estimating the thermodynamics of metabolic reactions.

    Science.gov (United States)

    Jinich, Adrian; Rappoport, Dmitrij; Dunn, Ian; Sanchez-Lengeling, Benjamin; Olivares-Amaya, Roberto; Noor, Elad; Even, Arren Bar; Aspuru-Guzik, Alán

    2014-11-12

    Thermodynamics plays an increasingly important role in modeling and engineering metabolism. We present the first nonempirical computational method for estimating standard Gibbs reaction energies of metabolic reactions based on quantum chemistry, which can help fill in the gaps in the existing thermodynamic data. When applied to a test set of reactions from core metabolism, the quantum chemical approach is comparable in accuracy to group contribution methods for isomerization and group transfer reactions and for reactions not including multiply charged anions. The errors in standard Gibbs reaction energy estimates are correlated with the charges of the participating molecules. The quantum chemical approach is amenable to systematic improvements and holds potential for providing thermodynamic data for all of metabolism.

  11. Automated Verification of Quantum Protocols using MCMAS

    Directory of Open Access Journals (Sweden)

    F. Belardinelli

    2012-07-01

    Full Text Available We present a methodology for the automated verification of quantum protocols using MCMAS, a symbolic model checker for multi-agent systems The method is based on the logical framework developed by D'Hondt and Panangaden for investigating epistemic and temporal properties, built on the model for Distributed Measurement-based Quantum Computation (DMC, an extension of the Measurement Calculus to distributed quantum systems. We describe the translation map from DMC to interpreted systems, the typical formalism for reasoning about time and knowledge in multi-agent systems. Then, we introduce dmc2ispl, a compiler into the input language of the MCMAS model checker. We demonstrate the technique by verifying the Quantum Teleportation Protocol, and discuss the performance of the tool.

  12. Sodium-water clusters and their role in radiation chemistry

    International Nuclear Information System (INIS)

    Dhar, S.; Kestner, N.R.

    1988-01-01

    Studies of sodium-water clusters are presented which could serve as models for the recently suggested intermediate species in the radiation chemistry of water. The ionization potentials and the lower excited states of sodium with n-water molecules are calculated by ab initio quantum chemistry methods. The ionization potential calculated at the SCF level for the water monomer is 4.10 eV, which becomes 4.34 at the MP2 correlation level. The experimental value is 4.379 ± 0.002 eV. Structural data is presented for the lower members of the sodium with n-water clusters. In addition the Hartree-Fock calculations indicate that there should be some strong charge transfer to solvent transitions at higher energies. (author)

  13. Antibacterial and Antibiofouling Properties of Light Triggered Fluorescent Hydrophobic Carbon Quantum Dots Langmuir-Blodgett Thin Films

    Czech Academy of Sciences Publication Activity Database

    Stanković, N. K.; Bodik, M.; Šiffalovič, P.; Kotlár, M.; Mičušik, M.; Špitalsky, Z.; Danko, M.; Milivojević, D. D.; Kleinová, A.; Kubát, Pavel; Capáková, Z.; Humpolíček, P.; Lehocký, M.; Todorović Marković, B. M.; Marković, Z. M.

    2018-01-01

    Roč. 6, č. 3 (2018), s. 4154-4163 ISSN 2168-0485 R&D Projects: GA ČR(CZ) GA17-05095S Institutional support: RVO:61388955 Keywords : Hydrophobic carbon quantum dots * Langmuir-Blodgett thin films * Photodynamic therapy * Singlet oxygen Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 5.951, year: 2016

  14. Quantum information processing in the radical-pair mechanism: Haberkorn's theory violates the Ozawa entropy bound

    Science.gov (United States)

    Mouloudakis, K.; Kominis, I. K.

    2017-02-01

    Radical-ion-pair reactions, central for understanding the avian magnetic compass and spin transport in photosynthetic reaction centers, were recently shown to be a fruitful paradigm of the new synthesis of quantum information science with biological processes. We show here that the master equation so far constituting the theoretical foundation of spin chemistry violates fundamental bounds for the entropy of quantum systems, in particular the Ozawa bound. In contrast, a recently developed theory based on quantum measurements, quantum coherence measures, and quantum retrodiction, thus exemplifying the paradigm of quantum biology, satisfies the Ozawa bound as well as the Lanford-Robinson bound on information extraction. By considering Groenewold's information, the quantum information extracted during the reaction, we reproduce the known and unravel other magnetic-field effects not conveyed by reaction yields.

  15. Quantum information processing in the radical-pair mechanism: Haberkorn's theory violates the Ozawa entropy bound.

    Science.gov (United States)

    Mouloudakis, K; Kominis, I K

    2017-02-01

    Radical-ion-pair reactions, central for understanding the avian magnetic compass and spin transport in photosynthetic reaction centers, were recently shown to be a fruitful paradigm of the new synthesis of quantum information science with biological processes. We show here that the master equation so far constituting the theoretical foundation of spin chemistry violates fundamental bounds for the entropy of quantum systems, in particular the Ozawa bound. In contrast, a recently developed theory based on quantum measurements, quantum coherence measures, and quantum retrodiction, thus exemplifying the paradigm of quantum biology, satisfies the Ozawa bound as well as the Lanford-Robinson bound on information extraction. By considering Groenewold's information, the quantum information extracted during the reaction, we reproduce the known and unravel other magnetic-field effects not conveyed by reaction yields.

  16. Colloquium: Non-Markovian dynamics in open quantum systems

    Science.gov (United States)

    Breuer, Heinz-Peter; Laine, Elsi-Mari; Piilo, Jyrki; Vacchini, Bassano

    2016-04-01

    The dynamical behavior of open quantum systems plays a key role in many applications of quantum mechanics, examples ranging from fundamental problems, such as the environment-induced decay of quantum coherence and relaxation in many-body systems, to applications in condensed matter theory, quantum transport, quantum chemistry, and quantum information. In close analogy to a classical Markovian stochastic process, the interaction of an open quantum system with a noisy environment is often modeled phenomenologically by means of a dynamical semigroup with a corresponding time-independent generator in Lindblad form, which describes a memoryless dynamics of the open system typically leading to an irreversible loss of characteristic quantum features. However, in many applications open systems exhibit pronounced memory effects and a revival of genuine quantum properties such as quantum coherence, correlations, and entanglement. Here recent theoretical results on the rich non-Markovian quantum dynamics of open systems are discussed, paying particular attention to the rigorous mathematical definition, to the physical interpretation and classification, as well as to the quantification of quantum memory effects. The general theory is illustrated by a series of physical examples. The analysis reveals that memory effects of the open system dynamics reflect characteristic features of the environment which opens a new perspective for applications, namely, to exploit a small open system as a quantum probe signifying nontrivial features of the environment it is interacting with. This Colloquium further explores the various physical sources of non-Markovian quantum dynamics, such as structured environmental spectral densities, nonlocal correlations between environmental degrees of freedom, and correlations in the initial system-environment state, in addition to developing schemes for their local detection. Recent experiments addressing the detection, quantification, and control of

  17. Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry

    Directory of Open Access Journals (Sweden)

    Luis R. Domingo

    2016-09-01

    Full Text Available A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT, is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT, the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through a rigorous quantum chemical analysis of the changes of the electron density as well as the energies associated with these changes along the reaction path in order to understand experimental outcomes. Studies performed using MEDT allow establishing a modern rationalisation and to gain insight into molecular mechanisms and reactivity in Organic Chemistry.

  18. Secondary Structures in Phe-Containing Isolated Dipeptide Chains: Laser Spectroscopy vs Quantum Chemistry.

    Science.gov (United States)

    Loquais, Yohan; Gloaguen, Eric; Habka, Sana; Vaquero-Vara, Vanesa; Brenner, Valérie; Tardivel, Benjamin; Mons, Michel

    2015-06-11

    The intrinsic conformational landscape of two phenylalanine-containing protein chain models (-Gly-Phe- and -Ala-Phe- sequences) has been investigated theoretically and experimentally in the gas phase. The near UV spectroscopy (first ππ* transition of the Phe ring) is obtained experimentally under jet conditions where the conformational features can be resolved. Single-conformation IR spectroscopy in the NH stretch region is then obtained by IR/UV double resonance in the ground state, leading to resolved vibrational spectra that are assigned in terms of conformation and H-bonding content from comparison with quantum chemistry calculations. For the main conformer, whose UV spectrum exhibits a significant Franck-Condon activity in low frequency modes involving peptide backbone motions relative to the Phe chromophore, excited state IR spectroscopy has also been recorded in a UV/IR/UV experiment. The NH stretch spectral changes observed in such a ππ* labeling experiment enable us to determine those NH bonds that are coupled to the phenyl ring; they are compared to CC2 excited state calculations to quantify the geometry change upon ππ* excitation. The complete and consistent series of data obtained enable us to propose an unambiguous assignment for the gallery of conformers observed and to demonstrate that, in these two sequences, three conceptually important local structural motifs of proteins (β-strands, 27 ribbons, and β-turns) are represented. The satisfactory agreement between the experimental conformational distribution and the predicted landscape anticipated from the DFT-D approach demonstrates the capabilities of a theoretical method that accounts for dispersive interactions. It also shows that the flaws, inherent to a resonant two-photon ionization detection scheme, often evoked for aromatic chromophores, do not seem to be significant in the case of Phe.

  19. Current status and future prospects for enabling chemistry technology in the drug discovery process

    Science.gov (United States)

    Djuric, Stevan W.; Hutchins, Charles W.; Talaty, Nari N.

    2016-01-01

    This review covers recent advances in the implementation of enabling chemistry technologies into the drug discovery process. Areas covered include parallel synthesis chemistry, high-throughput experimentation, automated synthesis and purification methods, flow chemistry methodology including photochemistry, electrochemistry, and the handling of “dangerous” reagents. Also featured are advances in the “computer-assisted drug design” area and the expanding application of novel mass spectrometry-based techniques to a wide range of drug discovery activities. PMID:27781094

  20. Quantum phenomena in gravitational field; Phenomenes quantiques dans le champ gravitationnel

    Energy Technology Data Exchange (ETDEWEB)

    Bourdel, Th. [Laboratoire Charles-Fabry de l' Institut d' Optique, CNRS, Univ. Paris-Sud, Campus Polytechnique RD128, 91127 Palaiseau (France); Doser, M. [CERN, Geneva 23, CH-1211 (Switzerland); Ernest, A.D. [Faculty of Science, Charles Sturt University, Wagga Wagga (Australia); Voronin, A.Y. [Lebedev Institute, 53 Leninskii pr., Moscow, RU-119991 (Russian Federation); Voronin, V.V. [PNPI, Orlova Roscha, Gatchina, RU-188300 (Russian Federation)

    2010-10-15

    The subjects presented here are very different. Their common feature is that they all involve quantum phenomena in a gravitational field: gravitational quantum states of ultracold anti-hydrogen above a material surface and measuring a gravitational interaction of anti-hydrogen in AEGIS, a quantum trampoline for ultracold atoms, and a hypothesis on naturally occurring gravitational quantum states, an Eoetvoes-type experiment with cold neutrons and others. Considering them together, however, we could learn that they have many common points both in physics and in methodology. (authors)

  1. Flow Chemistry on Multigram Scale: Continuous Synthesis of Boronic Acids within 1 s.

    Science.gov (United States)

    Hafner, Andreas; Meisenbach, Mark; Sedelmeier, Joerg

    2016-08-05

    The benefits and limitations of a simple continuous flow setup for handling and performing of organolithium chemistry on the multigram scale is described. The developed metalation platform embodies a valuable complement to existing methodologies, as it combines the benefits of Flash Chemistry (chemical synthesis on a time scale of <1 s) with remarkable throughput (g/min) while mitigating the risk of blockages.

  2. A metric for characterizing the bistability of molecular quantum-dot cellular automata

    International Nuclear Information System (INIS)

    Lu Yuhui; Lent, Craig S

    2008-01-01

    Much of molecular electronics involves trying to use molecules as (a) wires, (b) diodes or (c) field-effect transistors. In each case the criterion for determining good performance is well known: for wires it is conductance, for diodes it is conductance asymmetry, while for transistors it is high transconductance. Candidate molecules can be screened in terms of these criteria by calculating molecular conductivity in forward and reverse directions, and in the presence of a gating field. Hence so much theoretical work has focused on understanding molecular conductance. In contrast a molecule used as a quantum-dot cellular automata (QCA) cell conducts no current at all. The keys to QCA functionality are (a) charge localization, (b) bistable charge switching within the cell and (c) electric field coupling between one molecular cell and its neighbor. The combination of these effects can be examined using the cell-cell response function which relates the polarization of one cell to the induced polarization of a neighboring cell. The response function can be obtained by calculating the molecular electronic structure with ab initio quantum chemistry techniques. We present an analysis of molecular QCA performance that can be applied to any candidate molecule. From the full quantum chemistry, all-electron ab initio calculations we extract parameters for a reduced-state model which reproduces the cell-cell response function very well. Techniques from electron transfer theory are used to derive analytical models of the response function and can be employed on molecules too large for full ab initio treatment. A metric is derived which characterizes molecular QCA performance the way transconductance characterizes transistor performance. This metric can be assessed from absorption measurements of the electron transfer band or quantum chemistry calculations of appropriate sophistication

  3. Chemistry and the development of research into the structure of matter

    International Nuclear Information System (INIS)

    Coldanskij, V.

    1977-01-01

    Efforts have been made recently to explain the structure of the atomic nucleus and the structure of the electron shell of the atom using a unified quantum mechanics description. The applications are surveyed of the knowledge of the nucleus and electron shell structure in chemistry. Electron paramagnetic resonance, nuclear magnetic resonance and gamma resonance spectrometry are presented as examples. (J.B.)

  4. Quantum theory of scattering

    CERN Document Server

    Wu Ta You

    1962-01-01

    This volume addresses the broad formal aspects and applications of the quantum theory of scattering in atomic and nuclear collisions. An encyclopedic source of pioneering work, it serves as a text for students and a reference for professionals in the fields of chemistry, physics, and astrophysics. The self-contained treatment begins with the general theory of scattering of a particle by a central field. Subsequent chapters explore particle scattering by a non-central field, collisions between composite particles, the time-dependent theory of scattering, and nuclear reactions. An examinati

  5. A blueprint for demonstrating quantum supremacy with superconducting qubits

    Science.gov (United States)

    Neill, C.; Roushan, P.; Kechedzhi, K.; Boixo, S.; Isakov, S. V.; Smelyanskiy, V.; Megrant, A.; Chiaro, B.; Dunsworth, A.; Arya, K.; Barends, R.; Burkett, B.; Chen, Y.; Chen, Z.; Fowler, A.; Foxen, B.; Giustina, M.; Graff, R.; Jeffrey, E.; Huang, T.; Kelly, J.; Klimov, P.; Lucero, E.; Mutus, J.; Neeley, M.; Quintana, C.; Sank, D.; Vainsencher, A.; Wenner, J.; White, T. C.; Neven, H.; Martinis, J. M.

    2018-04-01

    A key step toward demonstrating a quantum system that can address difficult problems in physics and chemistry will be performing a computation beyond the capabilities of any classical computer, thus achieving so-called quantum supremacy. In this study, we used nine superconducting qubits to demonstrate a promising path toward quantum supremacy. By individually tuning the qubit parameters, we were able to generate thousands of distinct Hamiltonian evolutions and probe the output probabilities. The measured probabilities obey a universal distribution, consistent with uniformly sampling the full Hilbert space. As the number of qubits increases, the system continues to explore the exponentially growing number of states. Extending these results to a system of 50 qubits has the potential to address scientific questions that are beyond the capabilities of any classical computer.

  6. Roles of radiation chemistry in development and research of radiation biology

    International Nuclear Information System (INIS)

    Min Rui

    2009-01-01

    Radiation chemistry acts as a bridge connecting radiation physics with radiation biology in spatial and temporal insight. The theory, model, and methodology coming from radiation chemistry play an important role in the research and development of radiation biology. The chemical changes induced by ionizing radiation are involved not only in early event of biological effects caused by ionizing radiation but in function radiation biology, such as DNA damage and repair, sensitive modification, metabolism and function of active oxygen and so on. Following the research development of radiation biology, systems radiation biology, accurate quality and quantity of radiation biology effects need more methods and perfect tools from radiation chemistry. (authors)

  7. Digitized adiabatic quantum computing with a superconducting circuit.

    Science.gov (United States)

    Barends, R; Shabani, A; Lamata, L; Kelly, J; Mezzacapo, A; Las Heras, U; Babbush, R; Fowler, A G; Campbell, B; Chen, Yu; Chen, Z; Chiaro, B; Dunsworth, A; Jeffrey, E; Lucero, E; Megrant, A; Mutus, J Y; Neeley, M; Neill, C; O'Malley, P J J; Quintana, C; Roushan, P; Sank, D; Vainsencher, A; Wenner, J; White, T C; Solano, E; Neven, H; Martinis, John M

    2016-06-09

    Quantum mechanics can help to solve complex problems in physics and chemistry, provided they can be programmed in a physical device. In adiabatic quantum computing, a system is slowly evolved from the ground state of a simple initial Hamiltonian to a final Hamiltonian that encodes a computational problem. The appeal of this approach lies in the combination of simplicity and generality; in principle, any problem can be encoded. In practice, applications are restricted by limited connectivity, available interactions and noise. A complementary approach is digital quantum computing, which enables the construction of arbitrary interactions and is compatible with error correction, but uses quantum circuit algorithms that are problem-specific. Here we combine the advantages of both approaches by implementing digitized adiabatic quantum computing in a superconducting system. We tomographically probe the system during the digitized evolution and explore the scaling of errors with system size. We then let the full system find the solution to random instances of the one-dimensional Ising problem as well as problem Hamiltonians that involve more complex interactions. This digital quantum simulation of the adiabatic algorithm consists of up to nine qubits and up to 1,000 quantum logic gates. The demonstration of digitized adiabatic quantum computing in the solid state opens a path to synthesizing long-range correlations and solving complex computational problems. When combined with fault-tolerance, our approach becomes a general-purpose algorithm that is scalable.

  8. Self-Assembled BN and BCN Quantum Dots Obtained from High Intensity Ultrasound Exfoliated Nanosheets

    Czech Academy of Sciences Publication Activity Database

    Štengl, Václav; Henych, Jiří; Kormunda, M.

    2014-01-01

    Roč. 6, č. 6 (2014), s. 1106-1116 ISSN 1947-2935 Institutional support: RVO:61388980 Keywords : Ultrasound * Exfoliation * BN * BCN * Quantum Dots Subject RIV: CA - Inorganic Chemistry Impact factor: 2.598, year: 2014

  9. An Insight into Flotation Chemistry of Pyrite with Isomeric Xanthates: A Combined Experimental and Computational Study

    Directory of Open Access Journals (Sweden)

    Guihong Han

    2018-04-01

    Full Text Available The flotation chemistry between pyrite and isomeric xanthates (butyl xanthate and isobutyl xanthate was investigated by means of adsorption experiments, surface tension tests, and molecular dynamic simulations in this work. The flotation chemical results were confirmed and further interpreted by quantum chemical calculations. The experiment results demonstrated that the isobutyl xanthate exhibited superior adsorption capacity and surface activity than those of butyl xanthate in flotation chemistry. In addition, molecular dynamic simulations were simultaneously performed in constant number, constant volume and temperature (NVT, and constant number, constant volume, and pressure (NPT ensemble, indicating that the NPT ensemble was more suitable to the flotation system and the isobutyl xanthate was easier to be adsorbed on pyrite surface compared with butyl xanthate during an appropriate range of concentrations. Furthermore, the quantum chemical calculations elucidated that the isobutyl xanthate presented higher reactivity than that of the corresponding butyl xanthate based on the frontier molecular orbital theory of chemical reactivity, which was consistent with experimental and simulation results obtained. This work can provide theoretical guidance for an in-depth study of the flotation chemistry of pyrite with isomeric xanthates.

  10. Education in Environmental Chemistry: Setting the Agenda and Recommending Action. A Workshop Report Summary

    Science.gov (United States)

    Zoller, Uri

    2005-08-01

    Worldwide, the essence of the current reform in science education is a paradigm shift from algorithmic, lower-order cognitive skills (LOCS) teaching to higher-order cognitive skills (HOCS) learning. In the context of education in environmental chemistry (EEC), the ultimate goal is to educate students to be science technology environment society (STES)-literate, capable of evaluative thinking, decision making, problem solving and taking responsible action accordingly. Educators need to translate this goal into effective courses that can be implemented: this includes developing teaching strategies and assessment methodologies that are consonant with the goal of HOCS learning. An international workshop—"Environmental Chemistry Education in Europe: Setting the Agenda"—yielded two main recommendations for those undertaking educational reform in science education, particularly to promote meaningful EEC. The first recommendation concerns integration of environmental sciences into core chemistry courses as well as the development and implementation of HOCS-promoting teaching strategies and assessment methodologies in chemical education. The second emphasizes the development of students' HOCS for transfer, followed by performance assessment of HOCS. This requires changing the way environmental chemistry is typically taught, moving from a narrowly focused approach (applied analytical, ecotoxicological, or environmental engineering chemistry) to an interdisciplinary and multidisciplinary approach.

  11. From chemistry to consciousness the legacy of Hans Primas

    CERN Document Server

    Müller-Herold, Ulrich

    2016-01-01

    This book reflects on the significant and highly original scientific contributions of Hans Primas. A professor of chemistry at ETH Zurich from 1962 to 1995, Primas continued his research activities until his death in 2014. Over these 50 years and more, he worked on the foundations of nuclear magnetic resonance spectroscopy, contributed to a number of significant issues in theoretical chemistry, helped to clarify central topics in quantum theory and the philosophy of physics, suggested innovative ways of addressing interlevel relations in the philosophy of science, and introduced cutting-edge approaches in the flourishing young field of scientific studies of consciousness. His work in these areas of research and its continuing impact is described by noted experts, colleagues, and collaborators of Primas. All authors contextualize their contributions to facilitate the mutual dialog between these fields.

  12. Developing a crevice chemistry control target from uncertain data

    International Nuclear Information System (INIS)

    Millett, P.J.

    1996-01-01

    It has been generally accepted that the corrosion of steam generator tubing could be reduced if the local pH in regions where impurities concentrate could be controlled. The practice of molar ratio control is based on this assumption. Direct measurement of the crevice chemistry is not possible at this time. Deterministic models based on bulk water conditions are quite uncertain, due to both the variability of crevices in the steam generator and the level of impurities in the bulk water which are often below or at the level of detection. The current methodology for assessing the crevice chemistry is to monitor the hideout return chemistry when the plant shuts down. This approach also has its shortcomings, but may provide sufficient data to evaluate whether the crevice pH is in a desirable range. In this paper, an approach for establishing a target crevice chemistry based on the plant data which is believed to be the most certain or reliable is presented

  13. Advanced undergraduate quantum mechanics methods and applications

    CERN Document Server

    Deych, Lev I

    2018-01-01

    This introduction to quantum mechanics is intended for undergraduate students of physics, chemistry, and engineering with some previous exposure to quantum ideas. Following in Heisenberg’s and Dirac’s footsteps, this book is centered on the concept of the quantum state as an embodiment of all experimentally available information about a system, and its representation as a vector in an abstract Hilbert space. This conceptual framework and formalism are introduced immediately, and developed throughout the first four chapters, while the standard Schrödinger equation does not appear until Chapter 5. The book grew out of lecture notes developed by the author over fifteen years of teaching at the undergraduate level. In response to numerous requests by students, material is presented with an unprecedented level of detail in both derivation of technical results and discussion of their physical significance.  The book is written for students to enjoy reading it, rather than to use only as a source of formulas a...

  14. Charge Migration in DNA Perspectives from Physics, Chemistry, and Biology

    CERN Document Server

    Chakraborty, Tapash

    2007-01-01

    Charge migration through DNA has been the focus of considerable interest in recent years. A deeper understanding of the nature of charge transfer and transport along the double helix is important in fields as diverse as physics, chemistry and nanotechnology. It has also important implications in biology, in particular in DNA damage and repair. This book presents contributions from an international team of researchers active in this field. It contains a wide range of topics that includes the mathematical background of the quantum processes involved, the role of charge transfer in DNA radiation damage, a new approach to DNA sequencing, DNA photonics, and many others. This book should be of value to researchers in condensed matter physics, chemical physics, physical chemistry, and nanoscale sciences.

  15. Introducing quantum theory a graphic guide

    CERN Document Server

    McEvoy, J P

    2013-01-01

    Quantum theory confronts us with bizarre paradoxes which contradict the logic of classical physics. At the subatomic level, one particle seems to know what the others are doing, and according to Heisenberg's "uncertainty principle", there is a limit on how accurately nature can be observed. And yet the theory is amazingly accurate and widely applied, explaining all of chemistry and most of physics. "Introducing Quantum Theory" takes us on a step-by-step tour with the key figures, including Planck, Einstein, Bohr, Heisenberg and Schrodinger. Each contributed at least one crucial concept to the theory. The puzzle of the wave-particle duality is here, along with descriptions of the two questions raised against Bohr's "Copenhagen Interpretation" - the famous "dead and alive cat" and the EPR paradox. Both remain unresolved.

  16. The theory of quantum information

    CERN Document Server

    Watrous, John

    2018-01-01

    This largely self-contained book on the theory of quantum information focuses on precise mathematical formulations and proofs of fundamental facts that form the foundation of the subject. It is intended for graduate students and researchers in mathematics, computer science, and theoretical physics seeking to develop a thorough understanding of key results, proof techniques, and methodologies that are relevant to a wide range of research topics within the theory of quantum information and computation. The book is accessible to readers with an understanding of basic mathematics, including linear algebra, mathematical analysis, and probability theory. An introductory chapter summarizes these necessary mathematical prerequisites, and starting from this foundation, the book includes clear and complete proofs of all results it presents. Each subsequent chapter includes challenging exercises intended to help readers to develop their own skills for discovering proofs concerning the theory of quantum information.

  17. Relativistic quantum chemistry of the superheavy elements. Closed-shell element 114 as a case study

    International Nuclear Information System (INIS)

    Schwerdtfeger, Peter; Seth, Michael

    2002-01-01

    The chemistry of superheavy element 114 is reviewed. The ground state of element 114 is closed shell [112]7s 2 7p 1/2 2 and shows a distinct chemical inertness (low reactivity). This inertness makes it rather difficult to study the atom-at-a-time chemistry of 114 in the gas or liquid phase. (author)

  18. Playing with Light: Adventures in Optics and Spectroscopy for Honors and Majors General Chemistry

    Science.gov (United States)

    van Staveren, Marie N.; Edwards, Kimberly D.; Apkarian, V. A.

    2012-01-01

    A lab was developed for use in an undergraduate honors and majors general chemistry laboratory to introduce students to optics, spectroscopy, and the underlying principles of quantum mechanics. This lab includes four mini-experiments exploring total internal reflection, the tunneling of light, spectra of sparklers and colored candles, and emission…

  19. Analysis of irradiated biogenic amines by computational chemistry and spectroscopy

    International Nuclear Information System (INIS)

    Oliveira, Jorge L.S.P.; Borges Junior, Itamar; Cardozo, Monique; Souza, Stefania P.; Lima, Antonio L.S.; Lima, Keila S.C.

    2011-01-01

    Biogenic Amines (B A) are nitrogenous compounds able to cause food poisoning. In this work, we studied the tyramine, one of the most common BA present in foods by combining experimental measured IR (Infrared) and GC/MS (Gas Chromatograph / Mass Spectrometry) spectra and computational quantum chemistry. Density Functional Theory (DFT) and the Deformed Atoms in Molecules (DMA) method was used to compute the partition the electronic densities in a chemically-intuitive way and electrostatic potentials of molecule to identify the acid and basic sites. Trading pattern was irradiated using a Cs 137 radiator, and each sample was identified by IR and GC/MS. Calculated and experimental IR spectra were compared. We observed that ionizing gamma irradiation was very effective in decreasing the population of standard amine, resulting in fragments that could be rationalized through the quantum chemistry calculations. In particular, we could locate the acid and basic sites of both molecules and identify possible sites of structural weaknesses, which allowed to propose mechanistic schemes for the breaking of chemical bonds by the irradiation. Moreover, from this work we hope it will be also possible to properly choose the dose of gamma irradiation which should be provided to eliminate each type of contamination. (author)

  20. Quantum Control of Molecular Processes

    CERN Document Server

    Shapiro, Moshe

    2012-01-01

    Written by two of the world's leading researchers in the field, this is a systematic introduction to the fundamental principles of coherent control, and to the underlying physics and chemistry.This fully updated second edition is enhanced by 80% and covers the latest techniques and applications, including nanostructures, attosecond processes, optical control of chirality, and weak and strong field quantum control. Developments and challenges in decoherence-sensitive condensed phase control as well as in bimolecular control are clearly described.Indispensable for atomic, molecular and chemical

  1. Programme and Abstracts. 38. Journees des Actinides together with the 7. School on the Physics and Chemistry of the Actinides

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2008-07-01

    Journees des Actinides (JdA) is a traditional informal actinide forum, including physics, chemistry, and materials research. It regularly brings together experts from fields involved, taking place in a very informal way, emphasizing exchanges and discussions on current issues in actinide science. At the 38{sup th} JdA (10-15 April 2008; Wroclaw, Poland) scientific communications on the following topics on physics and chemistry of the actinides were presented: (a) inorganic and organometallic chemistry; (b) strongly correlated behaviour, superconductivity, quantum criticality; (c) materials science; (d) theory, electronic structure; (e) nuclear fuel cycle, environment.

  2. Programme and Abstracts. 38. Journees des Actinides together with the 7. School on the Physics and Chemistry of the Actinides

    International Nuclear Information System (INIS)

    2008-01-01

    Journees des Actinides (JdA) is a traditional informal actinide forum, including physics, chemistry, and materials research. It regularly brings together experts from fields involved, taking place in a very informal way, emphasizing exchanges and discussions on current issues in actinide science. At the 38 th JdA (10-15 April 2008; Wroclaw, Poland) scientific communications on the following topics on physics and chemistry of the actinides were presented: (a) inorganic and organometallic chemistry; (b) strongly correlated behaviour, superconductivity, quantum criticality; (c) materials science; (d) theory, electronic structure; (e) nuclear fuel cycle, environment

  3. Optimal and robust control of quantum state transfer by shaping the spectral phase of ultrafast laser pulses.

    Science.gov (United States)

    Guo, Yu; Dong, Daoyi; Shu, Chuan-Cun

    2018-04-04

    Achieving fast and efficient quantum state transfer is a fundamental task in physics, chemistry and quantum information science. However, the successful implementation of the perfect quantum state transfer also requires robustness under practically inevitable perturbative defects. Here, we demonstrate how an optimal and robust quantum state transfer can be achieved by shaping the spectral phase of an ultrafast laser pulse in the framework of frequency domain quantum optimal control theory. Our numerical simulations of the single dibenzoterrylene molecule as well as in atomic rubidium show that optimal and robust quantum state transfer via spectral phase modulated laser pulses can be achieved by incorporating a filtering function of the frequency into the optimization algorithm, which in turn has potential applications for ultrafast robust control of photochemical reactions.

  4. Multidisciplinary research in space sciences and engineering with emphasis on theoretical chemistry

    Science.gov (United States)

    Hirschfelder, J. O.; Curtiss, C. F.

    1974-01-01

    A broad program is reported of research in theoretical chemistry, particularly in molecular quantum and statistical mechanics, directed toward determination of the physical and chemical properties of materials, relation of these macroscopic properties to properties of individual molecules, and determination of the structure and properties of the individual molecules. Abstracts are presented for each research project conducted during the course of the program.

  5. Preface: Special Topic: From Quantum Mechanics to Force Fields

    Science.gov (United States)

    Piquemal, Jean-Philip; Jordan, Kenneth D.

    2017-10-01

    This Special Topic issue entitled "From Quantum Mechanics to Force Fields" is dedicated to the ongoing efforts of the theoretical chemistry community to develop a new generation of accurate force fields based on data from high-level electronic structure calculations and to develop faster electronic structure methods for testing and designing force fields as well as for carrying out simulations. This issue includes a collection of 35 original research articles that illustrate recent theoretical advances in the field. It provides a timely snapshot of recent developments in the generation of approaches to enable more accurate molecular simulations of processes important in chemistry, physics, biophysics, and materials science.

  6. A matter of quantum voltages

    Energy Technology Data Exchange (ETDEWEB)

    Sellner, Bernhard; Kathmann, Shawn M., E-mail: Shawn.Kathmann@pnnl.gov [Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States)

    2014-11-14

    Voltages inside matter are relevant to crystallization, materials science, biology, catalysis, and aqueous chemistry. The variation of voltages in matter can be measured by experiment, however, modern supercomputers allow the calculation of accurate quantum voltages with spatial resolutions of bulk systems well beyond what can currently be measured provided a sufficient level of theory is employed. Of particular interest is the Mean Inner Potential (V{sub o}) – the spatial average of these quantum voltages referenced to the vacuum. Here we establish a protocol to reliably evaluate V{sub o} from quantum calculations. Voltages are very sensitive to the distribution of electrons and provide metrics to understand interactions in condensed phases. In the present study, we find excellent agreement with measurements of V{sub o} for vitrified water and salt crystals and demonstrate the impact of covalent and ionic bonding as well as intermolecular/atomic interactions. Certain aspects in this regard are highlighted making use of simple model systems/approximations. Furthermore, we predict V{sub o} as well as the fluctuations of these voltages in aqueous NaCl electrolytes and characterize the changes in their behavior as the resolution increases below the size of atoms.

  7. Combined quantum and molecular mechanics (QM/MM).

    Science.gov (United States)

    Friesner, Richard A

    2004-12-01

    We describe the current state of the art of mixed quantum mechanics/molecular mechanics (QM/MM) methodology, with a particular focus on modeling of enzymatic reactions. Over the past decade, the effectiveness of these methods has increased dramatically, based on improved quantum chemical methods, advances in the description of the QM/MM interface, and reductions in the cost/performance of computing hardware. Two examples of pharmaceutically relevant applications, cytochrome P450 and class C β-lactamase, are presented.: © 2004 Elsevier Ltd . All rights reserved.

  8. Computational Chemistry in the Pharmaceutical Industry: From Childhood to Adolescence.

    Science.gov (United States)

    Hillisch, Alexander; Heinrich, Nikolaus; Wild, Hanno

    2015-12-01

    Computational chemistry within the pharmaceutical industry has grown into a field that proactively contributes to many aspects of drug design, including target selection and lead identification and optimization. While methodological advancements have been key to this development, organizational developments have been crucial to our success as well. In particular, the interaction between computational and medicinal chemistry and the integration of computational chemistry into the entire drug discovery process have been invaluable. Over the past ten years we have shaped and developed a highly efficient computational chemistry group for small-molecule drug discovery at Bayer HealthCare that has significantly impacted the clinical development pipeline. In this article we describe the setup and tasks of the computational group and discuss external collaborations. We explain what we have found to be the most valuable and productive methods and discuss future directions for computational chemistry method development. We share this information with the hope of igniting interesting discussions around this topic. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. The Bravyi-Kitaev transformation for quantum computation of electronic structure

    Science.gov (United States)

    Seeley, Jacob T.; Richard, Martin J.; Love, Peter J.

    2012-12-01

    Quantum simulation is an important application of future quantum computers with applications in quantum chemistry, condensed matter, and beyond. Quantum simulation of fermionic systems presents a specific challenge. The Jordan-Wigner transformation allows for representation of a fermionic operator by O(n) qubit operations. Here, we develop an alternative method of simulating fermions with qubits, first proposed by Bravyi and Kitaev [Ann. Phys. 298, 210 (2002), 10.1006/aphy.2002.6254; e-print arXiv:quant-ph/0003137v2], that reduces the simulation cost to O(log n) qubit operations for one fermionic operation. We apply this new Bravyi-Kitaev transformation to the task of simulating quantum chemical Hamiltonians, and give a detailed example for the simplest possible case of molecular hydrogen in a minimal basis. We show that the quantum circuit for simulating a single Trotter time step of the Bravyi-Kitaev derived Hamiltonian for H2 requires fewer gate applications than the equivalent circuit derived from the Jordan-Wigner transformation. Since the scaling of the Bravyi-Kitaev method is asymptotically better than the Jordan-Wigner method, this result for molecular hydrogen in a minimal basis demonstrates the superior efficiency of the Bravyi-Kitaev method for all quantum computations of electronic structure.

  10. The role of surface ligands in determining the electronic properties of quantum dot solids and their impact on photovoltaic figure of merits.

    Science.gov (United States)

    Goswami, Prasenjit N; Mandal, Debranjan; Rath, Arup K

    2018-01-18

    Surface chemistry plays a crucial role in determining the electronic properties of quantum dot solids and may well be the key to mitigate loss processes involved in quantum dot solar cells. Surface ligands help to maintain the shape and size of the individual dots in solid films, to preserve the clean energy band gap of the individual particles and to control charge carrier conduction across solid films, in turn regulating their performance in photovoltaic applications. In this report, we show that the changes in size, shape and functional groups of small chain organic ligands enable us to modulate mobility, dielectric constant and carrier doping density of lead sulfide quantum dot solids. Furthermore, we correlate these results with performance, stability and recombination processes in the respective photovoltaic devices. Our results highlight the critical role of surface chemistry in the electronic properties of quantum dots. The role of the size, functionality and the surface coverage of the ligands in determining charge transport properties and the stability of quantum dot solids have been discussed. Our findings, when applied in designing new ligands with higher mobility and improved passivation of quantum dot solids, can have important implications for the development of high-performance quantum dot solar cells.

  11. High precision optical spectroscopy and quantum state selected photodissociation of ultracold 88Sr2 molecules in an optical lattice

    Science.gov (United States)

    McDonald, Mickey

    2017-04-01

    Over the past several decades, rapid progress has been made toward the accurate characterization and control of atoms, epitomized by the ever-increasing accuracy and precision of optical atomic lattice clocks. Extending this progress to molecules will have exciting implications for chemistry, condensed matter physics, and precision tests of physics beyond the Standard Model. My thesis describes work performed over the past six years to establish the state of the art in manipulation and quantum control of ultracold molecules. We describe a thorough set of measurements characterizing the rovibrational structure of weakly bound 88Sr2 molecules from several different perspectives, including determinations of binding energies; linear, quadratic, and higher order Zeeman shifts; transition strengths between bound states; and lifetimes of narrow subradiant states. Finally, we discuss measurements of photofragment angular distributions produced by photodissociation of molecules in single quantum states, leading to an exploration of quantum-state-resolved ultracold chemistry. The images of exploding photofragments produced in these studies exhibit dramatic interference effects and strongly violate semiclassical predictions, instead requiring a fully quantum mechanical description.

  12. Cycloadditions in modern polymer chemistry.

    Science.gov (United States)

    Delaittre, Guillaume; Guimard, Nathalie K; Barner-Kowollik, Christopher

    2015-05-19

    Synthetic polymer chemistry has undergone two major developments in the last two decades. About 20 years ago, reversible-deactivation radical polymerization processes started to give access to a wide range of polymeric architectures made from an almost infinite reservoir of functional building blocks. A few years later, the concept of click chemistry revolutionized the way polymer chemists approached synthetic routes. Among the few reactions that could qualify as click, the copper-catalyzed azide-alkyne cycloaddition (CuAAC) initially stood out. Soon, many old and new reactions, including cycloadditions, would further enrich the synthetic macromolecular chemistry toolbox. Whether click or not, cycloadditions are in any case powerful tools for designing polymeric materials in a modular fashion, with a high level of functionality and, sometimes, responsiveness. Here, we wish to describe cycloaddition methodologies that have been reported in the last 10 years in the context of macromolecular engineering, with a focus on those developed in our laboratories. The overarching structure of this Account is based on the three most commonly encountered cycloaddition subclasses in organic and macromolecular chemistry: 1,3-dipolar cycloadditions, (hetero-)Diels-Alder cycloadditions ((H)DAC), and [2+2] cycloadditions. Our goal is to briefly describe the relevant reaction conditions, the advantages and disadvantages, and the realized polymer applications. Furthermore, the orthogonality of most of these reactions is highlighted because it has proven highly beneficial for generating unique, multifunctional polymers in a one-pot reaction. The overview on 1,3-dipolar cycloadditions is mostly centered on the application of CuAAC as the most travelled route, by far. Besides illustrating the capacity of CuAAC to generate complex polymeric architectures, alternative 1,3-dipolar cycloadditions operating without the need for a catalyst are described. In the area of (H)DA cycloadditions

  13. Controlling open quantum systems: tools, achievements, and limitations

    International Nuclear Information System (INIS)

    Koch, Christiane P

    2016-01-01

    The advent of quantum devices, which exploit the two essential elements of quantum physics, coherence and entanglement, has sparked renewed interest in the control of open quantum systems. Successful implementations face the challenge of preserving relevant nonclassical features at the level of device operation. A major obstacle is decoherence, which is caused by interaction with the environment. Optimal control theory is a tool that can be used to identify control strategies in the presence of decoherence. Here we review recent advances in optimal control methodology that allow typical tasks in device operation for open quantum systems to be tackled and discuss examples of relaxation-optimized dynamics. Optimal control theory is also a useful tool to exploit the environment for control. We discuss examples and point out possible future extensions. (topical review)

  14. Comparison of 2 electrophoretic methods and a wet-chemistry method in the analysis of canine lipoproteins.

    Science.gov (United States)

    Behling-Kelly, Erica

    2016-03-01

    The evaluation of lipoprotein metabolism in small animal medicine is hindered by the lack of a gold standard method and paucity of validation data to support the use of automated chemistry methods available in the typical veterinary clinical pathology laboratory. The physical and chemical differences between canine and human lipoproteins draw into question whether the transference of some of these human methodologies for the study of canine lipoproteins is valid. Validation of methodology must go hand in hand with exploratory studies into the diagnostic or prognostic utility of measuring specific lipoproteins in veterinary medicine. The goal of this study was to compare one commercially available wet-chemistry method to manual and automated lipoprotein electrophoresis in the analysis of canine lipoproteins. Canine lipoproteins from 50 dogs were prospectively analyzed by 2 electrophoretic methods, one automated and one manual method, and one wet-chemistry method. Electrophoretic methods identified a higher proportion of low-density lipoproteins than the wet-chemistry method. Automated electrophoresis occasionally failed to identify very low-density lipoproteins. Wet-chemistry methods designed for evaluation of human lipoproteins are insensitive to canine low-density lipoproteins and may not be applicable to the study of canine lipoproteins. Automated electrophoretic methods will likely require significant modifications if they are to be used in the analysis of canine lipoproteins. Studies aimed at determining the impact of a disease state on lipoproteins should thoroughly investigate the selected methodology prior to the onset of the study. © 2016 American Society for Veterinary Clinical Pathology.

  15. Sustainable technological development in chemistry. Improving the quality of life through chemistry and agriculture

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1999-08-01

    The importance of agricultural products, their potential conversion to energy sources and their applications for fibre-reinforced construction materials is emphasized. Another potentially important technology is the conversion of sunlight into electricity such as occurs in the leaves of plants. Parallels with nature exist, even though conversions with inorganic materials have, until now, been promising. The ability to control chemical reactions is the subject throughout all the following chapters. The goal is to achieve high reaction efficiencies and to use fewer basic materials, both of which will lead to a reduction in environmental stress. Sustainable developments in chemistry can be described by two approaches: (1) Improvements in society, with challenges for chemistry; and (2) Improvement in the chemical sector itself. Both approaches are dealt with in this report. Five areas for development have been chosen in the discussions for `DTO-Chemie`: Integrated plant conversion (IPC), in particular Valorisation of plant parts for raw materials and energy; Biomass conversion (C1 Chemistry), in particular Technologies for (among others) C1-based chemicals and energy carriers; Photovoltaic cells (PSC), in particular Technologies for the conversion of solar light into electricity; Process Technology in Fine chemistry (PFC), in particular Methodology of manufacturing processes for Fine chemicals; and Sustainable Construction Materials (FRC); in particular Techniques for using fibre-reinforced composites in construction applications. These areas can be viewed as clusters of technologies, with a strong chemistry and agricultural component, which are necessary for achieving a sustainable future. Furthermore, it is important to recognise that technology requires a progressive development (technology lifecycle). The five areas of technology development are tested against a number of criteria: (1) Sustainability / leap / volume; (2) Horizon 2050; (3) Commitment from industry

  16. A fluctuating quantum model of the CO vibration in carboxyhemoglobin.

    Science.gov (United States)

    Falvo, Cyril; Meier, Christoph

    2011-06-07

    In this paper, we present a theoretical approach to construct a fluctuating quantum model of the CO vibration in heme-CO proteins and its interaction with external laser fields. The methodology consists of mixed quantum-classical calculations for a restricted number of snapshots, which are then used to construct a parametrized quantum model. As an example, we calculate the infrared absorption spectrum of carboxy-hemoglobin, based on a simplified protein model, and found the absorption linewidth in good agreement with the experimental results. © 2011 American Institute of Physics

  17. The Integration of Green Chemistry Experiments with Sustainable Development Concepts in Pre-Service Teachers' Curriculum: Experiences from Malaysia

    Science.gov (United States)

    Karpudewan, Mageswary; Ismail, Zurida Hg; Mohamed, Norita

    2009-01-01

    Purpose: The purpose of this paper is to introduce green chemistry experiments as laboratory-based pedagogy and to evaluate effectiveness of green chemistry experiments in delivering sustainable development concepts (SDCs) and traditional environmental concepts (TECs). Design/methodology/approach: Repeated measure design was employed to evaluate…

  18. SU-D-204-01: A Methodology Based On Machine Learning and Quantum Clustering to Predict Lung SBRT Dosimetric Endpoints From Patient Specific Anatomic Features

    Energy Technology Data Exchange (ETDEWEB)

    Lafata, K; Ren, L; Wu, Q; Kelsey, C; Hong, J; Cai, J; Yin, F [Duke University Medical Center, Durham, NC (United States)

    2016-06-15

    Purpose: To develop a data-mining methodology based on quantum clustering and machine learning to predict expected dosimetric endpoints for lung SBRT applications based on patient-specific anatomic features. Methods: Ninety-three patients who received lung SBRT at our clinic from 2011–2013 were retrospectively identified. Planning information was acquired for each patient, from which various features were extracted using in-house semi-automatic software. Anatomic features included tumor-to-OAR distances, tumor location, total-lung-volume, GTV and ITV. Dosimetric endpoints were adopted from RTOG-0195 recommendations, and consisted of various OAR-specific partial-volume doses and maximum point-doses. First, PCA analysis and unsupervised quantum-clustering was used to explore the feature-space to identify potentially strong classifiers. Secondly, a multi-class logistic regression algorithm was developed and trained to predict dose-volume endpoints based on patient-specific anatomic features. Classes were defined by discretizing the dose-volume data, and the feature-space was zero-mean normalized. Fitting parameters were determined by minimizing a regularized cost function, and optimization was performed via gradient descent. As a pilot study, the model was tested on two esophageal dosimetric planning endpoints (maximum point-dose, dose-to-5cc), and its generalizability was evaluated with leave-one-out cross-validation. Results: Quantum-Clustering demonstrated a strong separation of feature-space at 15Gy across the first-and-second Principle Components of the data when the dosimetric endpoints were retrospectively identified. Maximum point dose prediction to the esophagus demonstrated a cross-validation accuracy of 87%, and the maximum dose to 5cc demonstrated a respective value of 79%. The largest optimized weighting factor was placed on GTV-to-esophagus distance (a factor of 10 greater than the second largest weighting factor), indicating an intuitively strong

  19. Quantum chemical spectral characterization of CH2NH2+ for remote sensing of Titan's atmosphere

    Science.gov (United States)

    Thackston, Russell; Fortenberry, Ryan C.

    2018-01-01

    Cassini has shown that CH2NH2+ is likely present in relatively high abundance in Titan's upper atmosphere. Relatively little is known about this molecule even though it contains the same number of electrons as ethylene, a molecule of significance to Titan's chemistry. Any studies on CH2NH2+ with application to Titan or its atmospheric chemistry will have to be done remotely at this point with the end of the fruitful Cassini mission. Consequently, trusted quantum chemical techniques are utilized here to produce the rotational, vibrational, and rovibrational spectroscopic constants for CH2NH2+ for the first time. The methodology produces a tightly fit potential energy surface here that is well-behaved indicating a strong credence in the accuracy for the produced values. Most notably, the 884.1 cm-1 NH2 out-of-plane bend is the brightest of the vibrational frequencies reported here for CH2NH2+ , and an observed and unattributed feature in this spectral region has been documented but never assigned to a molecular carrier. Follow-up IR or radio observations making use of the 540 GHz to 660 GHz range with the 0.45 D molecular dipole moment will have to be undertaken in order to confirm this or any attribution, but the data provided in this work will greatly assist in any such studies related to CH2NH2+.

  20. An introduction to quantum physics a first course for physicists, chemists, materials scientists, and engineers

    CERN Document Server

    Trachanas, Stefanos

    2018-01-01

    This modern textbook offers an introduction to Quantum Mechanics as a theory that underlies the world around us, from atoms and molecules to materials, lasers, and other applications. The main features of the book are: * Emphasis on the key principles with minimal mathematical formalism * Demystifying discussions of the basic features of quantum systems, using dimensional analysis and order-of-magnitude estimates to develop intuition * Comprehensive overview of the key concepts of quantum chemistry and the electronic structure of solids * Extensive discussion of the basic processes and applications of light-matter interactions * Online supplement with advanced theory, multiple-choice quizzes, etc.

  1. Microwave quantum logic gates for trapped ions.

    Science.gov (United States)

    Ospelkaus, C; Warring, U; Colombe, Y; Brown, K R; Amini, J M; Leibfried, D; Wineland, D J

    2011-08-10

    Control over physical systems at the quantum level is important in fields as diverse as metrology, information processing, simulation and chemistry. For trapped atomic ions, the quantized motional and internal degrees of freedom can be coherently manipulated with laser light. Similar control is difficult to achieve with radio-frequency or microwave radiation: the essential coupling between internal degrees of freedom and motion requires significant field changes over the extent of the atoms' motion, but such changes are negligible at these frequencies for freely propagating fields. An exception is in the near field of microwave currents in structures smaller than the free-space wavelength, where stronger gradients can be generated. Here we first manipulate coherently (on timescales of 20 nanoseconds) the internal quantum states of ions held in a microfabricated trap. The controlling magnetic fields are generated by microwave currents in electrodes that are integrated into the trap structure. We also generate entanglement between the internal degrees of freedom of two atoms with a gate operation suitable for general quantum computation; the entangled state has a fidelity of 0.76(3), where the uncertainty denotes standard error of the mean. Our approach, which involves integrating the quantum control mechanism into the trapping device in a scalable manner, could be applied to quantum information processing, simulation and spectroscopy.

  2. Electron spin interactions in chemistry and biology fundamentals, methods, reactions mechanisms, magnetic phenomena, structure investigation

    CERN Document Server

    Likhtenshtein, Gertz

    2016-01-01

    This book presents the versatile and pivotal role of electron spin interactions in nature. It provides the background, methodologies and tools for basic areas related to spin interactions, such as spin chemistry and biology, electron transfer, light energy conversion, photochemistry, radical reactions, magneto-chemistry and magneto-biology. The book also includes an overview of designing advanced magnetic materials, optical and spintronic devices and photo catalysts. This monograph appeals to scientists and graduate students working in the areas related to spin interactions physics, biophysics, chemistry and chemical engineering.

  3. Gatlinburg conference: barometer of progress in analytical chemistry

    International Nuclear Information System (INIS)

    Shults, W.D.

    1981-01-01

    Much progress has been made in the field of analytical chemistry over the past twenty-five years. The AEC-ERDA-DOE family of laboratories contributed greatly to this progress. It is not surprising then to find a close correlation between program content of past Gatlinburg conferences and developments in analytical methodology. These conferences have proved to be a barometer of technical status

  4. Dynamic combinatorial libraries: from exploring molecular recognition to systems chemistry.

    Science.gov (United States)

    Li, Jianwei; Nowak, Piotr; Otto, Sijbren

    2013-06-26

    Dynamic combinatorial chemistry (DCC) is a subset of combinatorial chemistry where the library members interconvert continuously by exchanging building blocks with each other. Dynamic combinatorial libraries (DCLs) are powerful tools for discovering the unexpected and have given rise to many fascinating molecules, ranging from interlocked structures to self-replicators. Furthermore, dynamic combinatorial molecular networks can produce emergent properties at systems level, which provide exciting new opportunities in systems chemistry. In this perspective we will highlight some new methodologies in this field and analyze selected examples of DCLs that are under thermodynamic control, leading to synthetic receptors, catalytic systems, and complex self-assembled supramolecular architectures. Also reviewed are extensions of the principles of DCC to systems that are not at equilibrium and may therefore harbor richer functional behavior. Examples include self-replication and molecular machines.

  5. Cyclic Polyynes as Examples of the Quantum Mechanical Particle on a Ring

    Science.gov (United States)

    Anderson, Bruce D.

    2012-01-01

    Many quantum mechanical models are discussed as part of the undergraduate physical chemistry course to help students understand the connection between eigenvalue expressions and spectroscopy. Typical examples covered include the particle in a box, the harmonic oscillator, the rigid rotor, and the hydrogen atom. This article demonstrates that…

  6. Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.

    Science.gov (United States)

    Sumner, Isaiah; Iyengar, Srinivasan S

    2007-10-18

    We have introduced a computational methodology to study vibrational spectroscopy in clusters inclusive of critical nuclear quantum effects. This approach is based on the recently developed quantum wavepacket ab initio molecular dynamics method that combines quantum wavepacket dynamics with ab initio molecular dynamics. The computational efficiency of the dynamical procedure is drastically improved (by several orders of magnitude) through the utilization of wavelet-based techniques combined with the previously introduced time-dependent deterministic sampling procedure measure to achieve stable, picosecond length, quantum-classical dynamics of electrons and nuclei in clusters. The dynamical information is employed to construct a novel cumulative flux/velocity correlation function, where the wavepacket flux from the quantized particle is combined with classical nuclear velocities to obtain the vibrational density of states. The approach is demonstrated by computing the vibrational density of states of [Cl-H-Cl]-, inclusive of critical quantum nuclear effects, and our results are in good agreement with experiment. A general hierarchical procedure is also provided, based on electronic structure harmonic frequencies, classical ab initio molecular dynamics, computation of nuclear quantum-mechanical eigenstates, and employing quantum wavepacket ab initio dynamics to understand vibrational spectroscopy in hydrogen-bonded clusters that display large degrees of anharmonicities.

  7. Protein structure refinement using a quantum mechanics-based chemical shielding predictor

    DEFF Research Database (Denmark)

    Bratholm, Lars Andersen; Jensen, Jan Halborg

    2017-01-01

    The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show that a QM-based predictor...... of a protein backbone and CB chemical shifts (ProCS15, PeerJ, 2016, 3, e1344) is of comparable accuracy to empirical chemical shift predictors after chemical shift-based structural refinement that removes small structural errors. We present a method by which quantum chemistry based predictions of isotropic...

  8. Implementing quantum optics with parametrically driven superconducting circuits

    Science.gov (United States)

    Aumentado, Jose

    Parametric coupling has received much attention, in part because it forms the core of many low-noise amplifiers in superconducting quantum information experiments. However, parametric coupling in superconducting circuits is, as a general rule, simple to generate and forms the basis of a methodology for interacting microwave fields at different frequencies. In the quantum regime, this has important consequences, allowing relative novices to do experiments in superconducting circuits today that were previously heroic efforts in quantum optics and cavity-QED. In this talk, I'll give an overview of some of our work demonstrating parametric coupling within the context of circuit-QED as well as some of the possibilities this concept creates in our field.

  9. Luminescent behavior of cadmium sulfide quantum dots for gallic acid estimation

    Science.gov (United States)

    Singh, Suman; Garg, Sourav; Chahal, Jitender; Raheja, Khushboo; Singh, Deepak; Singla, M. L.

    2013-03-01

    Thioglycolic acid capped cadmium sulfide (CdS/T) quantum dots have been synthesized using wet chemistry and their optical behavior has been investigated using UV-visible absorption and fluorescence spectroscopy. The role of the capping agent, sulfide source concentration, pH and temperature has been studied and discussed. Studies showed that alkaline pH leads to a decrease in the size of quantum dots and reflux temperature above 70 °C resulted in red-shift of emission spectra which is due to narrowing of the bandgap. Further, to reduce the toxicity and photochemical instability of quantum dots, the quantum dots have been functionalized with polyethylene glycol (PEG), which resulted in a 20% enhancement of the fluorescence intensity. The application potential of CdS/T-PEG quantum dots was further studied using gallic acid as a model compound. The sensing is based on fluorescence quenching of quantum dots in the presence of gallic acid, and this study showed linearity in the range from 1.3 × 10-8 to 46.5 × 10-8 mM, with a detection limit of 3.6 × 10-8 mM.

  10. Luminescent behavior of cadmium sulfide quantum dots for gallic acid estimation

    International Nuclear Information System (INIS)

    Singh, Suman; Garg, Sourav; Chahal, Jitender; Raheja, Khushboo; Singla, M L; Singh, Deepak

    2013-01-01

    Thioglycolic acid capped cadmium sulfide (CdS/T) quantum dots have been synthesized using wet chemistry and their optical behavior has been investigated using UV–visible absorption and fluorescence spectroscopy. The role of the capping agent, sulfide source concentration, pH and temperature has been studied and discussed. Studies showed that alkaline pH leads to a decrease in the size of quantum dots and reflux temperature above 70 °C resulted in red-shift of emission spectra which is due to narrowing of the bandgap. Further, to reduce the toxicity and photochemical instability of quantum dots, the quantum dots have been functionalized with polyethylene glycol (PEG), which resulted in a 20% enhancement of the fluorescence intensity. The application potential of CdS/T-PEG quantum dots was further studied using gallic acid as a model compound. The sensing is based on fluorescence quenching of quantum dots in the presence of gallic acid, and this study showed linearity in the range from 1.3 × 10 −8 to 46.5 × 10 −8 mM, with a detection limit of 3.6 × 10 −8 mM. (paper)

  11. Finite rate chemistry for USA-series codes - rormulation and applications

    International Nuclear Information System (INIS)

    Palaniswamy, S.; Chakravarthy, S.R.; Ota, D.K.

    1989-01-01

    The USA-series of CFD codes are based on unified solution algorithms including explicit and implicit formulations, factorization and relaxation approaches, time marching and space marching methodologies, etc., in order to be able to solve a very wide class of CFD problems using a single framework. Euler or Navier-Stokes equations are solved using a finite-volume treatment with upwind Total Variation Diminishing discretization for the inviscid terms. Recently, these codes have been enlarged to also unify different aerothermodynamic options (perfect gas, real gas including equilibrium and nonequlibrium chemistry). This paper describes aspects of the finite-rate-chemistry capability. 27 references

  12. Multi-scale multi-physics computational chemistry simulation based on ultra-accelerated quantum chemical molecular dynamics method for structural materials in boiling water reactor

    International Nuclear Information System (INIS)

    Miyamoto, Akira; Sato, Etsuko; Sato, Ryo; Inaba, Kenji; Hatakeyama, Nozomu

    2014-01-01

    In collaboration with experimental experts we have reported in the present conference (Hatakeyama, N. et al., “Experiment-integrated multi-scale, multi-physics computational chemistry simulation applied to corrosion behaviour of BWR structural materials”) the results of multi-scale multi-physics computational chemistry simulations applied to the corrosion behaviour of BWR structural materials. In macro-scale, a macroscopic simulator of anode polarization curve was developed to solve the spatially one-dimensional electrochemical equations on the material surface in continuum level in order to understand the corrosion behaviour of typical BWR structural material, SUS304. The experimental anode polarization behaviours of each pure metal were reproduced by fitting all the rates of electrochemical reactions and then the anode polarization curve of SUS304 was calculated by using the same parameters and found to reproduce the experimental behaviour successfully. In meso-scale, a kinetic Monte Carlo (KMC) simulator was applied to an actual-time simulation of the morphological corrosion behaviour under the influence of an applied voltage. In micro-scale, an ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) code was applied to various metallic oxide surfaces of Fe 2 O 3 , Fe 3 O 4 , Cr 2 O 3 modelled as same as water molecules and dissolved metallic ions on the surfaces, then the dissolution and segregation behaviours were successfully simulated dynamically by using UA-QCMD. In this paper we describe details of the multi-scale, multi-physics computational chemistry method especially the UA-QCMD method. This method is approximately 10,000,000 times faster than conventional first-principles molecular dynamics methods based on density-functional theory (DFT), and the accuracy was also validated for various metals and metal oxides compared with DFT results. To assure multi-scale multi-physics computational chemistry simulation based on the UA-QCMD method for

  13. Dielectric response of periodic systems from quantum Monte Carlo calculations.

    Science.gov (United States)

    Umari, P; Willamson, A J; Galli, Giulia; Marzari, Nicola

    2005-11-11

    We present a novel approach that allows us to calculate the dielectric response of periodic systems in the quantum Monte Carlo formalism. We employ a many-body generalization for the electric-enthalpy functional, where the coupling with the field is expressed via the Berry-phase formulation for the macroscopic polarization. A self-consistent local Hamiltonian then determines the ground-state wave function, allowing for accurate diffusion quantum Monte Carlo calculations where the polarization's fixed point is estimated from the average on an iterative sequence, sampled via forward walking. This approach has been validated for the case of an isolated hydrogen atom and then applied to a periodic system, to calculate the dielectric susceptibility of molecular-hydrogen chains. The results found are in excellent agreement with the best estimates obtained from the extrapolation of quantum-chemistry calculations.

  14. Trapped modes in linear quantum stochastic networks with delays

    Energy Technology Data Exchange (ETDEWEB)

    Tabak, Gil [Stanford University, Department of Applied Physics, Stanford, CA (United States); Mabuchi, Hideo

    2016-12-15

    Networks of open quantum systems with feedback have become an active area of research for applications such as quantum control, quantum communication and coherent information processing. A canonical formalism for the interconnection of open quantum systems using quantum stochastic differential equations (QSDEs) has been developed by Gough, James and co-workers and has been used to develop practical modeling approaches for complex quantum optical, microwave and optomechanical circuits/networks. In this paper we fill a significant gap in existing methodology by showing how trapped modes resulting from feedback via coupled channels with finite propagation delays can be identified systematically in a given passive linear network. Our method is based on the Blaschke-Potapov multiplicative factorization theorem for inner matrix-valued functions, which has been applied in the past to analog electronic networks. Our results provide a basis for extending the Quantum Hardware Description Language (QHDL) framework for automated quantum network model construction (Tezak et al. in Philos. Trans. R. Soc. A, Math. Phys. Eng. Sci. 370(1979):5270-5290, 2012) to efficiently treat scenarios in which each interconnection of components has an associated signal propagation time delay. (orig.)

  15. EMODnet Thematic Lot n° 4 - Chemistry

    DEFF Research Database (Denmark)

    Beckers, Jean-Marie; Buga, Luminita; Debray, Noelie

    2015-01-01

    Data quality assurance and quality control (QA/QC) is an important issue in oceanographic data management, especially for the creation of multidisciplinary and comprehensive databases which include data from different and/or unknown origin covering long time periods. The data-collection methods i...... inconsistent data quality flags and the need for coordination and harmonization of practices. A dedicated workshop was organized to review the different practices and agree on a common methodology for data QA/QC and Diva products generation for EMODnet Chemistry....... will contribute considerably to the validation of large data collections. This report intends to be a reference manual for EMODnet Chemistry data QA/QC and the subsequent product generation. In fact, during the first data validation loop, each region adopted its own protocol and the results showed many...

  16. Structure and unity. Trancendence-philosophical interpretation of quantum physics

    International Nuclear Information System (INIS)

    Lambrecht, Juergen

    2013-01-01

    Since their beginnings at the begin of the 20th century quantum physics in the ontological and epistemological interpretation of their results is facing persistent difficulties, which could not be satisfactorily solved to this day. Some quantum phenomena are beyond of both our everyday understanding of the world and the classical-physical picture of the world, which is essentially based on the mechanics of Isaac Newton. They exceed our imagination and seem at least partly contradict logical and space-time laws. Transcendence-philosophical thinking, which exhibits a close structural relation to the logics of Georg Wilhelm Friedrich Hegel and to the philosophical systems analysis, provides a set of methodological instruments, which can help to avoid some problems of quantum-theoretical interpretation, which are in striking contrast to the mathematically consistent formulation of quantum theory. This is paradigmatically shown by selected main themes of the quantum-theoretical discussion.

  17. Third Chemistry Conference on Recent Trends in Chemistry

    International Nuclear Information System (INIS)

    Saeed, M.M.; Wheed, S.

    2011-01-01

    The third chemistry conference 2011 on recent trends in chemistry was held from October 17-19, 2001 at Islamabad, Pakistan. More than 65 papers and oral presentation. The scope of the conference was wide open and provides and opportunity for participation of broad spectrum of chemists. This forum provided a platform for the dissemination of the latest research followed by discussion pertaining to new trends in chemistry. This con fence covered different aspects of subjects including analytical chemistry, environmental chemistry, polymer chemistry, industrial chemistry, biochemistry and nano chemistry etc. (A.B.)

  18. Quantum Computers and Quantum Computer Languages: Quantum Assembly Language and Quantum C

    OpenAIRE

    Blaha, Stephen

    2002-01-01

    We show a representation of Quantum Computers defines Quantum Turing Machines with associated Quantum Grammars. We then create examples of Quantum Grammars. Lastly we develop an algebraic approach to high level Quantum Languages using Quantum Assembly language and Quantum C language as examples.

  19. An Adaptive Chemistry Approach to Modeling Emissions Performance of Gas Turbine Combustors, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — In this proposed SBIR project, we seek to implement the Adaptive Chemistry methodology in existing CFD codes used to investigate the emissions performance of gas...

  20. The physics and chemistry of the Schottky barrier height

    International Nuclear Information System (INIS)

    Tung, Raymond T.

    2014-01-01

    The formation of the Schottky barrier height (SBH) is a complex problem because of the dependence of the SBH on the atomic structure of the metal-semiconductor (MS) interface. Existing models of the SBH are too simple to realistically treat the chemistry exhibited at MS interfaces. This article points out, through examination of available experimental and theoretical results, that a comprehensive, quantum-mechanics-based picture of SBH formation can already be constructed, although no simple equations can emerge, which are applicable for all MS interfaces. Important concepts and principles in physics and chemistry that govern the formation of the SBH are described in detail, from which the experimental and theoretical results for individual MS interfaces can be understood. Strategies used and results obtained from recent investigations to systematically modify the SBH are also examined from the perspective of the physical and chemical principles of the MS interface

  1. Quantum optical rotatory dispersion

    Science.gov (United States)

    Tischler, Nora; Krenn, Mario; Fickler, Robert; Vidal, Xavier; Zeilinger, Anton; Molina-Terriza, Gabriel

    2016-01-01

    The phenomenon of molecular optical activity manifests itself as the rotation of the plane of linear polarization when light passes through chiral media. Measurements of optical activity and its wavelength dependence, that is, optical rotatory dispersion, can reveal information about intricate properties of molecules, such as the three-dimensional arrangement of atoms comprising a molecule. Given a limited probe power, quantum metrology offers the possibility of outperforming classical measurements. This has particular appeal when samples may be damaged by high power, which is a potential concern for chiroptical studies. We present the first experiment in which multiwavelength polarization-entangled photon pairs are used to measure the optical activity and optical rotatory dispersion exhibited by a solution of chiral molecules. Our work paves the way for quantum-enhanced measurements of chirality, with potential applications in chemistry, biology, materials science, and the pharmaceutical industry. The scheme that we use for probing wavelength dependence not only allows one to surpass the information extracted per photon in a classical measurement but also can be used for more general differential measurements. PMID:27713928

  2. Wigner tomography of multispin quantum states

    Science.gov (United States)

    Leiner, David; Zeier, Robert; Glaser, Steffen J.

    2017-12-01

    We study the tomography of multispin quantum states in the context of finite-dimensional Wigner representations. An arbitrary operator can be completely characterized and visualized using multiple shapes assembled from linear combinations of spherical harmonics [A. Garon, R. Zeier, and S. J. Glaser, Phys. Rev. A 91, 042122 (2015), 10.1103/PhysRevA.91.042122]. We develop a general methodology to experimentally recover these shapes by measuring expectation values of rotated axial spherical tensor operators and provide an interpretation in terms of fictitious multipole potentials. Our approach is experimentally demonstrated for quantum systems consisting of up to three spins using nuclear magnetic resonance spectroscopy.

  3. Quantum chemistry of the minimal CdSe clusters

    Science.gov (United States)

    Yang, Ping; Tretiak, Sergei; Masunov, Artëm E.; Ivanov, Sergei

    2008-08-01

    Colloidal quantum dots are semiconductor nanocrystals (NCs) which have stimulated a great deal of research and have attracted technical interest in recent years due to their chemical stability and the tunability of photophysical properties. While internal structure of large quantum dots is similar to bulk, their surface structure and passivating role of capping ligands (surfactants) are not fully understood to date. We apply ab initio wavefunction methods, density functional theory, and semiempirical approaches to study the passivation effects of substituted phosphine and amine ligands on the minimal cluster Cd2Se2, which is also used to benchmark different computational methods versus high level ab initio techniques. Full geometry optimization of Cd2Se2 at different theory levels and ligand coverage is used to understand the affinities of various ligands and the impact of ligands on cluster structure. Most possible bonding patterns between ligands and surface Cd/Se atoms are considered, including a ligand coordinated to Se atoms. The degree of passivation of Cd and Se atoms (one or two ligands attached to one atom) is also studied. The results suggest that B3LYP/LANL2DZ level of theory is appropriate for the system modeling, whereas frequently used semiempirical methods (such as AM1 and PM3) produce unphysical results. The use of hydrogen atom for modeling of the cluster passivating ligands is found to yield unphysical results as well. Hence, the surface termination of II-VI semiconductor NCs with hydrogen atoms often used in computational models should probably be avoided. Basis set superposition error, zero-point energy, and thermal corrections, as well as solvent effects simulated with polarized continuum model are found to produce minor variations on the ligand binding energies. The effects of Cd-Se complex structure on both the electronic band gap (highest occupied molecular orbital-lowest unoccupied molecular orbital energy difference) and ligand binding

  4. Constitutional dynamic chemistry: bridge from supramolecular chemistry to adaptive chemistry.

    Science.gov (United States)

    Lehn, Jean-Marie

    2012-01-01

    Supramolecular chemistry aims at implementing highly complex chemical systems from molecular components held together by non-covalent intermolecular forces and effecting molecular recognition, catalysis and transport processes. A further step consists in the investigation of chemical systems undergoing self-organization, i.e. systems capable of spontaneously generating well-defined functional supramolecular architectures by self-assembly from their components, thus behaving as programmed chemical systems. Supramolecular chemistry is intrinsically a dynamic chemistry in view of the lability of the interactions connecting the molecular components of a supramolecular entity and the resulting ability of supramolecular species to exchange their constituents. The same holds for molecular chemistry when the molecular entity contains covalent bonds that may form and break reversibility, so as to allow a continuous change in constitution by reorganization and exchange of building blocks. These features define a Constitutional Dynamic Chemistry (CDC) on both the molecular and supramolecular levels.CDC introduces a paradigm shift with respect to constitutionally static chemistry. The latter relies on design for the generation of a target entity, whereas CDC takes advantage of dynamic diversity to allow variation and selection. The implementation of selection in chemistry introduces a fundamental change in outlook. Whereas self-organization by design strives to achieve full control over the output molecular or supramolecular entity by explicit programming, self-organization with selection operates on dynamic constitutional diversity in response to either internal or external factors to achieve adaptation.The merging of the features: -information and programmability, -dynamics and reversibility, -constitution and structural diversity, points to the emergence of adaptive and evolutive chemistry, towards a chemistry of complex matter.

  5. Chemical leasing in the context of sustainable chemistry.

    Science.gov (United States)

    Moser, Frank; Karavezyris, Vassilios; Blum, Christopher

    2015-05-01

    Chemical leasing is a new and innovative approach of selling chemicals. It aims at reducing the risks emanating from hazardous substances and ensuring long-term economic success within a global system of producing and using chemicals. This paper explores how, through chemical leasing, the consumption of chemicals, energy, resources and the generation of related wastes can be reduced. It also analyses the substitution of hazardous chemicals as a tool to protect environmental, health and safety and hence ensure compliance with sustainability criteria. For this, we are proposing an evaluation methodology that seeks to provide an answer to the following research questions: (1) Does the application of chemical leasing promote sustainability in comparison to an existing chemicals production and management system? 2. If various chemical leasing project types are envisaged, which is the most promising in terms of sustainability? The proposed methodology includes a number of basic goals and sub-goals to assess the sustainability for eight different chemical leasing case studies that have been implemented both at the local and the national levels. The assessment is limited to the relative assessment of specific case studies and allows the comparisons of different projects in terms of their relative contribution to sustainable chemistry. The findings of our assessment demonstrate that chemical leasing can be regarded as promoting sustainable chemistry in five case studies with certainty. However, on the grounds of our assessment, we cannot conclude with certainty that chemical leasing has equivalent contribution to sustainable chemistry in respect of three further case studies.

  6. Impedance model for quantum-mechanical barrier problems

    International Nuclear Information System (INIS)

    Nelin, Evgenii A

    2007-01-01

    Application of the impedance model to typical quantum-mechanical barrier problems, including those for structures with resonant electron tunneling, is discussed. The efficiency of the approach is illustrated. The physical transparency and compactness of the model and its potential as a teaching and learning tool are discussed. (methodological notes)

  7. Research on the development of green chemistry technology assessment techniques: a material reutilization case.

    Science.gov (United States)

    Hong, Seokpyo; Ahn, Kilsoo; Kim, Sungjune; Gong, Sungyong

    2015-01-01

    This study presents a methodology that enables a quantitative assessment of green chemistry technologies. The study carries out a quantitative evaluation of a particular case of material reutilization by calculating the level of "greenness" i.e., the level of compliance with the principles of green chemistry that was achieved by implementing a green chemistry technology. The results indicate that the greenness level was enhanced by 42% compared to the pre-improvement level, thus demonstrating the economic feasibility of green chemistry. The assessment technique established in this study will serve as a useful reference for setting the direction of industry-level and government-level technological R&D and for evaluating newly developed technologies, which can greatly contribute toward gaining a competitive advantage in the global market.

  8. A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells

    KAUST Repository

    Risko, Chad

    2011-03-15

    The recent and rapid enhancement in power conversion efficiencies of organic-based, bulk heterojunction solar cells has been a consequence of both improved materials design and better understanding of the underlying physical processes involved in photocurrent generation. In this Perspective, we first present an overview of the application of quantum-chemical techniques to study the intrinsic material properties and molecular- and nano-scale processes involved in device operation. In the second part, these quantum-chemical tools are applied to an oligomer-based study on a collection of donor-acceptor copolymers that have been used in the highest-efficiency solar cell devices reported to date. The quantum-chemical results are found to be in good agreement with the empirical data related to the electronic and optical properties. In particular, they provide insight into the natures of the electronic excitations responsible for the near-infrared/visible absorption profiles, as well as into the energetics of the low-lying singlet and triplet states. These results lead to a better understanding of the inherent differences among the materials, and highlight the usefulness of quantum chemistry as an instrument for material design. Importantly, the results also point to the need to continue the development of integrated, multi scale modeling approaches to provide a thorough understanding of the materials properties. © The Royal Society of Chemistry 2011.

  9. Universal programmable quantum circuit schemes to emulate an operator

    Energy Technology Data Exchange (ETDEWEB)

    Daskin, Anmer; Grama, Ananth; Kollias, Giorgos [Department of Computer Science, Purdue University, West Lafayette, Indiana 47907 (United States); Kais, Sabre [Department of Chemistry, Department of Physics and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907 (United States); Qatar Environment and Energy Research Institute, Doha (Qatar)

    2012-12-21

    Unlike fixed designs, programmable circuit designs support an infinite number of operators. The functionality of a programmable circuit can be altered by simply changing the angle values of the rotation gates in the circuit. Here, we present a new quantum circuit design technique resulting in two general programmable circuit schemes. The circuit schemes can be used to simulate any given operator by setting the angle values in the circuit. This provides a fixed circuit design whose angles are determined from the elements of the given matrix-which can be non-unitary-in an efficient way. We also give both the classical and quantum complexity analysis for these circuits and show that the circuits require a few classical computations. For the electronic structure simulation on a quantum computer, one has to perform the following steps: prepare the initial wave function of the system; present the evolution operator U=e{sup -iHt} for a given atomic and molecular Hamiltonian H in terms of quantum gates array and apply the phase estimation algorithm to find the energy eigenvalues. Thus, in the circuit model of quantum computing for quantum chemistry, a crucial step is presenting the evolution operator for the atomic and molecular Hamiltonians in terms of quantum gate arrays. Since the presented circuit designs are independent from the matrix decomposition techniques and the global optimization processes used to find quantum circuits for a given operator, high accuracy simulations can be done for the unitary propagators of molecular Hamiltonians on quantum computers. As an example, we show how to build the circuit design for the hydrogen molecule.

  10. Universal programmable quantum circuit schemes to emulate an operator

    International Nuclear Information System (INIS)

    Daskin, Anmer; Grama, Ananth; Kollias, Giorgos; Kais, Sabre

    2012-01-01

    Unlike fixed designs, programmable circuit designs support an infinite number of operators. The functionality of a programmable circuit can be altered by simply changing the angle values of the rotation gates in the circuit. Here, we present a new quantum circuit design technique resulting in two general programmable circuit schemes. The circuit schemes can be used to simulate any given operator by setting the angle values in the circuit. This provides a fixed circuit design whose angles are determined from the elements of the given matrix–which can be non-unitary–in an efficient way. We also give both the classical and quantum complexity analysis for these circuits and show that the circuits require a few classical computations. For the electronic structure simulation on a quantum computer, one has to perform the following steps: prepare the initial wave function of the system; present the evolution operator U=e −iHt for a given atomic and molecular Hamiltonian H in terms of quantum gates array and apply the phase estimation algorithm to find the energy eigenvalues. Thus, in the circuit model of quantum computing for quantum chemistry, a crucial step is presenting the evolution operator for the atomic and molecular Hamiltonians in terms of quantum gate arrays. Since the presented circuit designs are independent from the matrix decomposition techniques and the global optimization processes used to find quantum circuits for a given operator, high accuracy simulations can be done for the unitary propagators of molecular Hamiltonians on quantum computers. As an example, we show how to build the circuit design for the hydrogen molecule.

  11. Radiation chemistry

    International Nuclear Information System (INIS)

    Rodgers, F.; Rodgers, M.A.

    1987-01-01

    The contents of this book include: Interaction of ionizing radiation with matter; Primary products in radiation chemistry; Theoretical aspects of radiation chemistry; Theories of the solvated electron; The radiation chemistry of gases; Radiation chemistry of colloidal aggregates; Radiation chemistry of the alkali halides; Radiation chemistry of polymers; Radiation chemistry of biopolymers; Radiation processing and sterilization; and Compound index

  12. Usage and applications of Semantic Web techniques and technologies to support chemistry research.

    Science.gov (United States)

    Borkum, Mark I; Frey, Jeremy G

    2014-01-01

    The drug discovery process is now highly dependent on the management, curation and integration of large amounts of potentially useful data. Semantics are necessary in order to interpret the information and derive knowledge. Advances in recent years have mitigated concerns that the lack of robust, usable tools has inhibited the adoption of methodologies based on semantics. THIS PAPER PRESENTS THREE EXAMPLES OF HOW SEMANTIC WEB TECHNIQUES AND TECHNOLOGIES CAN BE USED IN ORDER TO SUPPORT CHEMISTRY RESEARCH: a controlled vocabulary for quantities, units and symbols in physical chemistry; a controlled vocabulary for the classification and labelling of chemical substances and mixtures; and, a database of chemical identifiers. This paper also presents a Web-based service that uses the datasets in order to assist with the completion of risk assessment forms, along with a discussion of the legal implications and value-proposition for the use of such a service. We have introduced the Semantic Web concepts, technologies, and methodologies that can be used to support chemistry research, and have demonstrated the application of those techniques in three areas very relevant to modern chemistry research, generating three new datasets that we offer as exemplars of an extensible portfolio of advanced data integration facilities. We have thereby established the importance of Semantic Web techniques and technologies for meeting Wild's fourth "grand challenge".

  13. Molecular Quantum Similarity Measures from Fermi hole Densities: Modeling Hammett Sigma Constants

    Czech Academy of Sciences Publication Activity Database

    Girónes, X.; Ponec, Robert

    2006-01-01

    Roč. 46, č. 3 (2006), s. 1388-1393 ISSN 1549-9596 Grant - others:SMCT(ES) SAF2000/0223/C03/01 Institutional research plan: CEZ:AV0Z40720504 Keywords : molecula quantum similarity measures * fermi hole densities * substituent effect Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.423, year: 2006

  14. Protein Structure Validation and Refinement Using Chemical Shifts Derived from Quantum Mechanics

    DEFF Research Database (Denmark)

    Bratholm, Lars Andersen

    to within 3 A. Furthermore, a fast quantum mechanics based chemical shift predictor was developed together with methodology for using chemical shifts in structure simulations. The developed predictor was used for renement of several protein structures and for reducing the computational cost of quantum...... mechanics / molecular mechanics (QM/MM) computations of chemical shieldings. Several improvements to the predictor is ongoing, where among other things, kernel based machine learning techniques have successfully been used to improve the quantum mechanical level of theory used in the predictions....

  15. Low temperature synthesis of silicon quantum dots with plasma chemistry control in dual frequency non-thermal plasmas.

    Science.gov (United States)

    Sahu, Bibhuti Bhusan; Yin, Yongyi; Han, Jeon Geon; Shiratani, Masaharu

    2016-06-21

    The advanced materials process by non-thermal plasmas with a high plasma density allows the synthesis of small-to-big sized Si quantum dots by combining low-temperature deposition with superior crystalline quality in the background of an amorphous hydrogenated silicon nitride matrix. Here, we make quantum dot thin films in a reactive mixture of ammonia/silane/hydrogen utilizing dual-frequency capacitively coupled plasmas with high atomic hydrogen and nitrogen radical densities. Systematic data analysis using different film and plasma characterization tools reveals that the quantum dots with different sizes exhibit size dependent film properties, which are sensitively dependent on plasma characteristics. These films exhibit intense photoluminescence in the visible range with violet to orange colors and with narrow to broad widths (∼0.3-0.9 eV). The observed luminescence behavior can come from the quantum confinement effect, quasi-direct band-to-band recombination, and variation of atomic hydrogen and nitrogen radicals in the film growth network. The high luminescence yields in the visible range of the spectrum and size-tunable low-temperature synthesis with plasma and radical control make these quantum dot films good candidates for light emitting applications.

  16. A blueprint for demonstrating quantum supremacy with superconducting qubits.

    Science.gov (United States)

    Neill, C; Roushan, P; Kechedzhi, K; Boixo, S; Isakov, S V; Smelyanskiy, V; Megrant, A; Chiaro, B; Dunsworth, A; Arya, K; Barends, R; Burkett, B; Chen, Y; Chen, Z; Fowler, A; Foxen, B; Giustina, M; Graff, R; Jeffrey, E; Huang, T; Kelly, J; Klimov, P; Lucero, E; Mutus, J; Neeley, M; Quintana, C; Sank, D; Vainsencher, A; Wenner, J; White, T C; Neven, H; Martinis, J M

    2018-04-13

    A key step toward demonstrating a quantum system that can address difficult problems in physics and chemistry will be performing a computation beyond the capabilities of any classical computer, thus achieving so-called quantum supremacy. In this study, we used nine superconducting qubits to demonstrate a promising path toward quantum supremacy. By individually tuning the qubit parameters, we were able to generate thousands of distinct Hamiltonian evolutions and probe the output probabilities. The measured probabilities obey a universal distribution, consistent with uniformly sampling the full Hilbert space. As the number of qubits increases, the system continues to explore the exponentially growing number of states. Extending these results to a system of 50 qubits has the potential to address scientific questions that are beyond the capabilities of any classical computer. Copyright © 2018 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

  17. Quantum Computers and Quantum Computer Languages: Quantum Assembly Language and Quantum C Language

    OpenAIRE

    Blaha, Stephen

    2002-01-01

    We show a representation of Quantum Computers defines Quantum Turing Machines with associated Quantum Grammars. We then create examples of Quantum Grammars. Lastly we develop an algebraic approach to high level Quantum Languages using Quantum Assembly language and Quantum C language as examples.

  18. Quantum walks, quantum gates, and quantum computers

    International Nuclear Information System (INIS)

    Hines, Andrew P.; Stamp, P. C. E.

    2007-01-01

    The physics of quantum walks on graphs is formulated in Hamiltonian language, both for simple quantum walks and for composite walks, where extra discrete degrees of freedom live at each node of the graph. It is shown how to map between quantum walk Hamiltonians and Hamiltonians for qubit systems and quantum circuits; this is done for both single-excitation and multiexcitation encodings. Specific examples of spin chains, as well as static and dynamic systems of qubits, are mapped to quantum walks, and walks on hyperlattices and hypercubes are mapped to various gate systems. We also show how to map a quantum circuit performing the quantum Fourier transform, the key element of Shor's algorithm, to a quantum walk system doing the same. The results herein are an essential preliminary to a Hamiltonian formulation of quantum walks in which coupling to a dynamic quantum environment is included

  19. Evaluated kinetic and photochemical data for atmospheric chemistry: Supplement VIII, halogen species evaluation for atmospheric chemistry

    International Nuclear Information System (INIS)

    Atkinson, R.; Baulch, D.L.; Cox, R.A.; Hampson, R.F. Jr.; Kerr, J.A.; Rossi, M.J.; Troe, J.

    2000-01-01

    This paper updates and extends part of the previous data base of critical evaluations of the kinetics and photochemistry of gas-phase chemical reactions of neutral species involved in atmospheric chemistry [J. Phys. Chem. Ref. Data 9, 295 (1980); 11, 327 (1982); 13, 1259 (1984); 18, 881 (1989); 21, 1125 (1992); 26, 521 (1997); 26, 1329 (1997); 28, 191 (1999)]. The present evaluation is limited to the inorganic halogen family of atmospherically important reactions. The work has been carried out by the authors under the auspices of the IUPAC Subcommittee on Gas Phase Kinetic Data Evaluation for Atmospheric Chemistry. Data sheets have been prepared for 102 thermal and photochemical reactions, containing summaries of the available experimental data with notes giving details of the experimental procedures. For each thermal reaction, a preferred value of the rate coefficient at 298 K is given together with a temperature dependence where possible. The selection of the preferred value is discussed and estimates of the accuracies of the rate coefficients and temperature coefficients have been made for each reaction. For each photochemical reaction the data sheets list the preferred values of the photoabsorption cross sections and the quantum yields of the photochemical reactions together with comments on how they were selected. The data sheets are intended to provide the basic physical chemical data needed as input for calculations that model atmospheric chemistry. A table summarizing the preferred rate data is provided, together with an appendix listing the available values of enthalpies of formation of the reactant and product species

  20. Theoretical chemistry periodicities in chemistry and biology

    CERN Document Server

    Eyring, Henry

    1978-01-01

    Theoretical Chemistry: Periodicities in Chemistry and Biology, Volume 4 covers the aspects of theoretical chemistry. The book discusses the stably rotating patterns of reaction and diffusion; the chemistry of inorganic systems exhibiting nonmonotonic behavior; and population cycles. The text also describes the mathematical modeling of excitable media in neurobiology and chemistry; oscillating enzyme reactions; and oscillatory properties and excitability of the heart cell membrane. Selected topics from the theory of physico-chemical instabilities are also encompassed. Chemists, mechanical engin

  1. Zweideutigkeit about "Zweideutigkeit": Sommerfeld, Pauli, and the methodological origins of quantum mechanics

    Science.gov (United States)

    Seth, Suman

    In early 1925, Wolfgang Pauli (1900-1958) published the paper for which he is now most famous and for which he received the Nobel Prize in 1945. The paper detailed what we now know as his "exclusion principle." This essay situates the work leading up to Pauli's principle within the traditions of the "Sommerfeld School," led by Munich University's renowned theorist and teacher, Arnold Sommerfeld (1868-1951). Offering a substantial corrective to previous accounts of the birth of quantum mechanics, which have tended to sideline Sommerfeld's work, it is suggested here that both the method and the content of Pauli's paper drew substantially on the work of the Sommerfeld School in the early 1920s. Part One describes Sommerfeld's turn away from a faith in the power of model-based (modellmässig) methods in his early career towards the use of a more phenomenological emphasis on empirical regularities (Gesetzmässigkeiten) during precisely the period that both Pauli and Werner Heisenberg (1901-1976), among others, were his students. Part two delineates the importance of Sommerfeld's phenomenology to Pauli's methods in the exclusion principle paper, a paper that also eschewed modellmässig approaches in favour of a stress on Gesetzmässigkeiten. In terms of content, a focus on Sommerfeld's work reveals the roots of Pauli's understanding of the fundamental Zweideutigkeit (ambiguity) involving the quantum number of electrons within the atom. The conclusion points to the significance of these results to an improved historical understanding of the origin of aspects of Heisenberg's 1925 paper on the "Quantum-theoretical Reformulation (Umdeutung) of Kinematical and Mechanical Relations."

  2. Quantum Chemical Studies of Actinides and Lanthanides: From Small Molecules to Nanoclusters

    Science.gov (United States)

    Vlaisavljevich, Bess

    Research into actinides is of high interest because of their potential applications as an energy source and for the environmental implications therein. Global concern has arisen since the development of the actinide concept in the 1940s led to the industrial scale use of the commercial nuclear energy cycle and nuclear weapons production. Large quantities of waste have been generated from these processes inspiring efforts to address fundamental questions in actinide science. In this regard, the objective of this work is to use theory to provide insight and predictions into actinide chemistry, where experimental work is extremely challenging because of the intrinsic difficulties of the experiments themselves and the safety issues associated with this type of chemistry. This thesis is a collection of theoretical studies of actinide chemistry falling into three categories: quantum chemical and matrix isolation studies of small molecules, the electronic structure of organoactinide systems, and uranyl peroxide nanoclusters and other solid state actinide compounds. The work herein not only spans a wide range of systems size but also investigates a range of chemical problems. Various quantum chemical approaches have been employed. Wave function-based methods have been used to study the electronic structure of actinide containing molecules of small to middle-size. Among these methods, the complete active space self consistent field (CASSCF) approach with corrections from second-order perturbation theory (CASPT2), the generalized active space SCF (GASSCF) approach, and Moller-Plesset second-order perturbation theory (MP2) have been employed. Likewise, density functional theory (DFT) has been used along with analysis tools like bond energy decomposition, bond orders, and Bader's Atoms in Molecules. From these quantum chemical results, comparison with experimentally obtained structures and spectra are made.

  3. Design of magnetic coordination complexes for quantum computing.

    Science.gov (United States)

    Aromí, Guillem; Aguilà, David; Gamez, Patrick; Luis, Fernando; Roubeau, Olivier

    2012-01-21

    A very exciting prospect in coordination chemistry is to manipulate spins within magnetic complexes for the realization of quantum logic operations. An introduction to the requirements for a paramagnetic molecule to act as a 2-qubit quantum gate is provided in this tutorial review. We propose synthetic methods aimed at accessing such type of functional molecules, based on ligand design and inorganic synthesis. Two strategies are presented: (i) the first consists in targeting molecules containing a pair of well-defined and weakly coupled paramagnetic metal aggregates, each acting as a carrier of one potential qubit, (ii) the second is the design of dinuclear complexes of anisotropic metal ions, exhibiting dissimilar environments and feeble magnetic coupling. The first systems obtained from this synthetic program are presented here and their properties are discussed.

  4. Intermatrix Synthesis as a rapid, inexpensive and reproducible methodology for the in situ functionalization of nanostructured surfaces with quantum dots

    Science.gov (United States)

    Bastos-Arrieta, Julio; Muñoz, Jose; Stenbock-Fermor, Anja; Muñoz, Maria; Muraviev, Dmitri N.; Céspedes, Francisco; Tsarkova, Larisa A.; Baeza, Mireia

    2016-04-01

    Intermatrix Synthesis (IMS) technique has proven to be a valid methodology for the in situ incorporation of quantum dots (QDs) in a wide range of nanostructured surfaces for the preparation of advanced hybrid-nanomaterials. In this sense, this communication reports the recent advances in the application of IMS for the synthesis of CdS-QDs with favourable distribution on sulfonated polyetherether ketone (SPEEK) membrane thin films (TFs), multiwall carbon nanotubes (MWCNTs) and nanodiamonds (NDs). The synthetic route takes advantage of the ion exchange functionality of the reactive surfaces for the loading of the QDs precursor and consequent QDs appearance by precipitation. The benefits of such modified nanomaterials were studied using CdS-QDs@MWCNTs hybrid-nanomaterials. CdS-QDs@MWCNTs has been used as conducting filler for the preparation of electrochemical nanocomposite sensors, which present electrocatalytic properties. Finally, the optical properties of the QDs contained on MWCNTs could allow a new procedure for the analytical detection of nanostructured carbon allotropes in water.

  5. Deep learning for computational chemistry.

    Science.gov (United States)

    Goh, Garrett B; Hodas, Nathan O; Vishnu, Abhinav

    2017-06-15

    The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning, a machine learning algorithm based on multilayer neural networks. Within the last few years, we have seen the transformative impact of deep learning in many domains, particularly in speech recognition and computer vision, to the extent that the majority of expert practitioners in those field are now regularly eschewing prior established models in favor of deep learning models. In this review, we provide an introductory overview into the theory of deep neural networks and their unique properties that distinguish them from traditional machine learning algorithms used in cheminformatics. By providing an overview of the variety of emerging applications of deep neural networks, we highlight its ubiquity and broad applicability to a wide range of challenges in the field, including quantitative structure activity relationship, virtual screening, protein structure prediction, quantum chemistry, materials design, and property prediction. In reviewing the performance of deep neural networks, we observed a consistent outperformance against non-neural networks state-of-the-art models across disparate research topics, and deep neural network-based models often exceeded the "glass ceiling" expectations of their respective tasks. Coupled with the maturity of GPU-accelerated computing for training deep neural networks and the exponential growth of chemical data on which to train these networks on, we anticipate that deep learning algorithms will be a valuable tool for computational chemistry. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  6. Quark interactions and colour chemistry

    International Nuclear Information System (INIS)

    Hong-Mo, C.

    1982-01-01

    The interaction between quarks, according to the current theory of quantum chromodynamics, is similar to the electromagnetic interaction between electrons and nucleons, both being governed by locally gauge-invariant field theories. It is tempting therefore to discuss the spectroscopy of hadrons, which are quark composites bound by colour forces, in the same language as the spectroscopy of atoms and molecules which are bound states of electrons and nucleons held together by e.m. forces. Because of the difference in gauge groups, however, the dynamics are very different. Nonetheless, it appears likely that metastable multiquark hadron states can exist which are analogous to atoms and molecules in QED. In these lectures, tentative steps are taken in developing the rudiments of a new colour chemistry' of these 'atoms' and 'molecules'. (author)

  7. Introductory Molecular Orbital Theory: An Honors General Chemistry Computational Lab as Implemented Using Three-Dimensional Modeling Software

    Science.gov (United States)

    Ruddick, Kristie R.; Parrill, Abby L.; Petersen, Richard L.

    2012-01-01

    In this study, a computational molecular orbital theory experiment was implemented in a first-semester honors general chemistry course. Students used the GAMESS (General Atomic and Molecular Electronic Structure System) quantum mechanical software (as implemented in ChemBio3D) to optimize the geometry for various small molecules. Extended Huckel…

  8. Quantum-Chemical Insights into the Self-Assembly of Carbon-Based Supramolecular Complexes

    Directory of Open Access Journals (Sweden)

    Joaquín Calbo

    2018-01-01

    Full Text Available Understanding how molecular systems self-assemble to form well-organized superstructures governed by noncovalent interactions is essential in the field of supramolecular chemistry. In the nanoscience context, the self-assembly of different carbon-based nanoforms (fullerenes, carbon nanotubes and graphene with, in general, electron-donor molecular systems, has received increasing attention as a means of generating potential candidates for technological applications. In these carbon-based systems, a deep characterization of the supramolecular organization is crucial to establish an intimate relation between supramolecular structure and functionality. Detailed structural information on the self-assembly of these carbon-based nanoforms is however not always accessible from experimental techniques. In this regard, quantum chemistry has demonstrated to be key to gain a deep insight into the supramolecular organization of molecular systems of high interest. In this review, we intend to highlight the fundamental role that quantum-chemical calculations can play to understand the supramolecular self-assembly of carbon-based nanoforms through a limited selection of supramolecular assemblies involving fullerene, fullerene fragments, nanotubes and graphene with several electron-rich π-conjugated systems.

  9. Molecular Quantum Mechanics: Analytic Gradients and Beyond - Program and Abstracts

    Science.gov (United States)

    2007-06-03

    Kutzelnigg (Bochum, Germany) Chair: Pekka Pyykko (Helsinki, Finland) Which Masses are Vibrating or Rotating in a Molecule? 15:40-16:15 O30...Krylov (Los Angeles, CA, U.S.A.) Multiconfigurational Quantum Chemistry for Actinide Containing Systems: From Isolated Molecules to Condensed...the genetic algorithm will be critically assessed. For B4n, the double rings are notably stable. The DFT calculations provide strong indications of

  10. Development of high performance scientific components for interoperability of computing packages

    Energy Technology Data Exchange (ETDEWEB)

    Gulabani, Teena Pratap [Iowa State Univ., Ames, IA (United States)

    2008-01-01

    Three major high performance quantum chemistry computational packages, NWChem, GAMESS and MPQC have been developed by different research efforts following different design patterns. The goal is to achieve interoperability among these packages by overcoming the challenges caused by the different communication patterns and software design of each of these packages. A chemistry algorithm is hard to develop as well as being a time consuming process; integration of large quantum chemistry packages will allow resource sharing and thus avoid reinvention of the wheel. Creating connections between these incompatible packages is the major motivation of the proposed work. This interoperability is achieved by bringing the benefits of Component Based Software Engineering through a plug-and-play component framework called Common Component Architecture (CCA). In this thesis, I present a strategy and process used for interfacing two widely used and important computational chemistry methodologies: Quantum Mechanics and Molecular Mechanics. To show the feasibility of the proposed approach the Tuning and Analysis Utility (TAU) has been coupled with NWChem code and its CCA components. Results show that the overhead is negligible when compared to the ease and potential of organizing and coping with large-scale software applications.

  11. The thriving chemistry of ketenimines.

    Science.gov (United States)

    Lu, Ping; Wang, Yanguang

    2012-09-07

    Ketenimines are an important class of reactive species and useful synthetic intermediates. During the last two decades several practical and versatile approaches to ketenimines have been developed, leading to exhaustive investigations on ketenimine chemistry and the discovery of a variety of highly efficient reactions. Five types of reactions for ketenimines have been reported, including nucleophilic additions (ketenimines can be used as both electrophiles and nucleophiles), radical additions, cycloaddition reactions, electrocyclic ring closure reactions, and σ rearrangements. Furthermore, numerous complex organic compounds, particularly the biologically interesting heterocycles, have been constructed using these methodologies. The review of these accomplishments is presented here.

  12. The coupled cluster theory of quantum lattice systems

    International Nuclear Information System (INIS)

    Bishop, R.; Xian, Yang

    1994-01-01

    The coupled cluster method is widely recognized nowadays as providing an ab initio method of great versatility, power, and accuracy for handling in a fully microscopic and systematic way the correlations between particles in quantum many-body systems. The number of successful applications made to date within both chemistry and physics is impressive. In this article, the authors review recent extensions of the method which now provide a unifying framework for also dealing with strongly interacting infinite quantum lattice systems described by a Hamiltonian. Such systems include both spin-lattice models (such as the anisotropic Heisenberg or XXZ model) exhibiting interesting magnetic properties, and electron lattice models (such as the tJ and Hubbard models), where the spins or fermions are localized on the sites of a regular lattice; as well as lattice gauge theories [such as the Abelian U(1) model of quantum electrodynamics and non-Abelian SU(n) models]. Illustrative results are given for both the XXZ spin lattice model and U(1) lattice gauge theory

  13. Complex chemistry

    International Nuclear Information System (INIS)

    Kim, Bong Gon; Kim, Jae Sang; Kim, Jin Eun; Lee, Boo Yeon

    2006-06-01

    This book introduces complex chemistry with ten chapters, which include development of complex chemistry on history coordination theory and Warner's coordination theory and new development of complex chemistry, nomenclature on complex with conception and define, chemical formula on coordination compound, symbol of stereochemistry, stereo structure and isomerism, electron structure and bond theory on complex, structure of complex like NMR and XAFS, balance and reaction on solution, an organo-metallic chemistry, biology inorganic chemistry, material chemistry of complex, design of complex and calculation chemistry.

  14. [Mass spectrometric and quantum chemical study of dimeric associates of nucleosides].

    Science.gov (United States)

    Sukhodub, L F; Aksenov, S A; Boldeskul, A I

    1995-01-01

    Deoxyribonucleosides H-bonded pairs were investigated using fast atom bombardment mass spectrometry and MNDO/H quantum chemistry method. It was shown that "rare" (enol or imin) forms of the nitrogen bases could form pairs with energy comparable with "canonical" base pair energy. It was shown that pair stability rows, which are measured using different experimental techniques, were in conformity each with other.

  15. Closed cooling water chemistry guidelines revision

    International Nuclear Information System (INIS)

    McElrath, Joel; Breckenridge, Richard

    2014-01-01

    This second revision of the Closed Cooling Water Chemistry Guideline addresses the use of chemicals and monitoring methods to mitigate corrosion, fouling, and microbiological growth in the closed cooling-water (CCW) systems of nuclear and fossil-fueled power plants. This revision has been endorsed by the utility chemistry community and represents another step in developing a more proactive chemistry program to limit or control closed cooling system degradation with increased consideration of corporate resources and plant-specific design and operating concerns. These guidelines were developed using laboratory data, operating experience, and input from organizations and utilities within and outside of the United States of America. It is the intent of the Revision Committee that these guidelines are applicable to all nuclear and fossil-fueled generating stations around the world. A committee of industry experts—including utility specialists, Institute of Nuclear Power Operations representatives, water-treatment service-company representatives, consultants, a primary contractor, and EPRI staff—collaborated in reviewing available data on closed cooling-water system corrosion and microbiological issues. Recognizing that each plant owner has a unique set of design, operating, and corporate concerns, the Guidelines Committee developed a methodology for plant-specific optimization. The guideline provides the technical basis for a reasonable but conservative set of chemical treatment and monitoring programs. The use of operating ranges for the various treatment chemicals discussed in this guideline will allow a power plant to limit corrosion, fouling, and microbiological growth in CCW systems to acceptable levels. The guideline now includes closed cooling chemistry regimes proven successful in use in the international community. The guideline provides chemistry constraints for the use of phosphates control, as well as pure water with pH control. (author)

  16. The Variation Theorem Applied to H-2+: A Simple Quantum Chemistry Computer Project

    Science.gov (United States)

    Robiette, Alan G.

    1975-01-01

    Describes a student project which requires limited knowledge of Fortran and only minimal computing resources. The results illustrate such important principles of quantum mechanics as the variation theorem and the virial theorem. Presents sample calculations and the subprogram for energy calculations. (GS)

  17. Current status and future prospects for enabling chemistry technology in the drug discovery process [version 1; referees: 2 approved

    Directory of Open Access Journals (Sweden)

    Stevan W. Djuric

    2016-09-01

    Full Text Available This review covers recent advances in the implementation of enabling chemistry technologies into the drug discovery process. Areas covered include parallel synthesis chemistry, high-throughput experimentation, automated synthesis and purification methods, flow chemistry methodology including photochemistry, electrochemistry, and the handling of “dangerous” reagents. Also featured are advances in the “computer-assisted drug design” area and the expanding application of novel mass spectrometry-based techniques to a wide range of drug discovery activities.

  18. Planning Committee for a National Resource for Computation in Chemistry. Final report, October 1, 1974--June 30, 1977

    International Nuclear Information System (INIS)

    1978-11-01

    The Planning Committee for a National Resource for Computation in Chemistry (NRCC) was charged with the responsibility of formulating recommendations regarding organizational structure for an NRCC including the composition, size, and responsibilities of its policy board, the relationship of such a board to the operating structure of the NRCC, to federal funding agencies, and to user groups; desirable priorities, growth rates, and levels of operations for the first several years; and facilities, access and site requirements for such a Resource. By means of site visits, questionnaires, and a workshop, the Committee sought advice from a wide range of potential users and organizations interested in chemical computation. Chemical kinetics, crystallography, macromolecular science, nonnumerical methods, physical organic chemistry, quantum chemistry, and statistical mechanics are covered

  19. Planning Committee for a National Resource for Computation in Chemistry. Final report, October 1, 1974--June 30, 1977

    Energy Technology Data Exchange (ETDEWEB)

    Bigeleisen, Jacob; Berne, Bruce J.; Coton, F. Albert; Scheraga, Harold A.; Simmons, Howard E.; Snyder, Lawrence C.; Wiberg, Kenneth B.; Wipke, W. Todd

    1978-11-01

    The Planning Committee for a National Resource for Computation in Chemistry (NRCC) was charged with the responsibility of formulating recommendations regarding organizational structure for an NRCC including the composition, size, and responsibilities of its policy board, the relationship of such a board to the operating structure of the NRCC, to federal funding agencies, and to user groups; desirable priorities, growth rates, and levels of operations for the first several years; and facilities, access and site requirements for such a Resource. By means of site visits, questionnaires, and a workshop, the Committee sought advice from a wide range of potential users and organizations interested in chemical computation. Chemical kinetics, crystallography, macromolecular science, nonnumerical methods, physical organic chemistry, quantum chemistry, and statistical mechanics are covered.

  20. Advanced capabilities for materials modelling with Quantum ESPRESSO

    Science.gov (United States)

    Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Buongiorno Nardelli, M.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; de Gironcoli, S.; Delugas, P.; DiStasio, R. A., Jr.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H.-Y.; Kokalj, A.; Küçükbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H.-V.; Otero-de-la-Roza, A.; Paulatto, L.; Poncé, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S.

    2017-11-01

    Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

  1. Advanced capabilities for materials modelling with Quantum ESPRESSO.

    Science.gov (United States)

    Andreussi, Oliviero; Brumme, Thomas; Bunau, Oana; Buongiorno Nardelli, Marco; Calandra, Matteo; Car, Roberto; Cavazzoni, Carlo; Ceresoli, Davide; Cococcioni, Matteo; Colonna, Nicola; Carnimeo, Ivan; Dal Corso, Andrea; de Gironcoli, Stefano; Delugas, Pietro; DiStasio, Robert; Ferretti, Andrea; Floris, Andrea; Fratesi, Guido; Fugallo, Giorgia; Gebauer, Ralph; Gerstmann, Uwe; Giustino, Feliciano; Gorni, Tommaso; Jia, Junteng; Kawamura, Mitsuaki; Ko, Hsin-Yu; Kokalj, Anton; Küçükbenli, Emine; Lazzeri, Michele; Marsili, Margherita; Marzari, Nicola; Mauri, Francesco; Nguyen, Ngoc Linh; Nguyen, Huy-Viet; Otero-de-la-Roza, Alberto; Paulatto, Lorenzo; Poncé, Samuel; Giannozzi, Paolo; Rocca, Dario; Sabatini, Riccardo; Santra, Biswajit; Schlipf, Martin; Seitsonen, Ari Paavo; Smogunov, Alexander; Timrov, Iurii; Thonhauser, Timo; Umari, Paolo; Vast, Nathalie; Wu, Xifan; Baroni, Stefano

    2017-09-27

    Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software. © 2017 IOP Publishing Ltd.

  2. Limits to the universality of quantum mechanics

    International Nuclear Information System (INIS)

    Josephson, B.D.

    1988-01-01

    Niels Bohr's arguments indicating the non-applicability of quantum methodology to the study of the ultimate details of life, given in his book Atomic Physics and Human Knowledge, conflict with the commonly held opposite view. The bases for the usual beliefs are examined and shown to have little validity; significant differences do exist between the living organism and the type of system studied successfully in the physics laboratory. Dealing with living organisms in quantum-mechanical terms with the same degree of rigor as is normal for non-living systems would seem not to be possible without considering also questions of the origins of life and of the universe

  3. Combined use of computational chemistry and chemoinformatics methods for chemical discovery

    Energy Technology Data Exchange (ETDEWEB)

    Sugimoto, Manabu, E-mail: sugimoto@kumamoto-u.ac.jp [Graduate School of Science and Technology, Kumamoto University, 2-39-1, Kurokami, Chuo-ku, Kumamoto 860-8555 (Japan); Institute for Molecular Science, 38 Nishigo-Naka, Myodaiji, Okazaki 444-8585 (Japan); CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Ideo, Toshihiro; Iwane, Ryo [Graduate School of Science and Technology, Kumamoto University, 2-39-1, Kurokami, Chuo-ku, Kumamoto 860-8555 (Japan)

    2015-12-31

    Data analysis on numerical data by the computational chemistry calculations is carried out to obtain knowledge information of molecules. A molecular database is developed to systematically store chemical, electronic-structure, and knowledge-based information. The database is used to find molecules related to a keyword of “cancer”. Then the electronic-structure calculations are performed to quantitatively evaluate quantum chemical similarity of the molecules. Among the 377 compounds registered in the database, 24 molecules are found to be “cancer”-related. This set of molecules includes both carcinogens and anticancer drugs. The quantum chemical similarity analysis, which is carried out by using numerical results of the density-functional theory calculations, shows that, when some energy spectra are referred to, carcinogens are reasonably distinguished from the anticancer drugs. Therefore these spectral properties are considered of as important measures for classification.

  4. The infamous boundary seven decades of controversy in quantum physics

    CERN Document Server

    Wick, David

    1995-01-01

    reprinted in the British trade journal Physics World in 1990, three separate and 5 lengthy replies from establishment physicists were printed in subsequent issues. For outsiders, especially scientists who rely on physicist's theories in their own fields, this situation is disquieting. Moreover, many recall their introduction to quantum mechanics as a startling, if not shocking, experience. A molecular biologist related how he had started in theoretical physics but, after hearing the ideology of quantum mechanics, marched straight to the Reg­ istrar's office and switched fields. A colleague recalled how her undergraduate chemistry professor religiously entertained queries from the class - until one day he began with the words: "No questions will be permitted on today's lecture." The topic, of course, was quantum mechanics. My father, an organic chemist at a Midwestern university, also had to give that dreaded annual lecture. Around age 16, I picked up a little book he used to prepare and was perplexed by the ...

  5. I, Quantum Robot: Quantum Mind control on a Quantum Computer

    OpenAIRE

    Zizzi, Paola

    2008-01-01

    The logic which describes quantum robots is not orthodox quantum logic, but a deductive calculus which reproduces the quantum tasks (computational processes, and actions) taking into account quantum superposition and quantum entanglement. A way toward the realization of intelligent quantum robots is to adopt a quantum metalanguage to control quantum robots. A physical implementation of a quantum metalanguage might be the use of coherent states in brain signals.

  6. Creativity and Quantum Physics: a New World View Unifying Current Theories of Creativity and Pointing Toward New Research Methodologies.

    Science.gov (United States)

    McCarthy, Kimberly Ann

    1990-01-01

    Divisions in definitions of creativity have centered primarily on the working definition of discontinuity and the inclusion of intrinsic features such as unconscious processing and intrinsic motivation and reinforcement. These differences generally result from Cohen's two world views underlying theories of creativity: Organismic, oriented toward holism; or mechanistic, oriented toward cause-effect reductionism. The quantum world view is proposed which theoretically and empirically unifies organismic and mechanistic elements of creativity. Based on Goswami's Idealistic Interpretation of quantum physics, the quantum view postulates the mind -brain as consisting of both classical and quantum structures and functions. The quantum domain accesses the transcendent order through coherent superpositions (a state of potentialities), while the classical domain performs the function of measuring apparatus through amplifying and recording the result of the collapse of the pure mental state. A theoretical experiment, based on the 1980 Marcel study of conscious and unconscious word-sense disambiguation, is conducted which compares the predictions of the quantum model with those of the 1975 Posner and Snyder Facilitation and Inhibition model. Each model agrees that while conscious access to information is limited, unconscious access is unlimited. However, each model differently defines the connection between these states: The Posner model postulates a central processing mechanism while the quantum model postulates a self-referential consciousness. Consequently, the two models predict differently. The strength of the quantum model lies in its ability to distinguish between classical and quantum definitions of discontinuity, as well as clarifying the function of consciousness, without added assumptions or ad-hoc analysis: Consciousness is an essential, valid feature of quantum mechanisms independent of the field of cognitive psychology. According to the quantum model, through a

  7. An Early Quantum Computing Proposal

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Stephen Russell [Los Alamos National Laboratory; Alexander, Francis Joseph [Los Alamos National Laboratory; Barros, Kipton Marcos [Los Alamos National Laboratory; Daniels, Marcus G. [Los Alamos National Laboratory; Gattiker, James R. [Los Alamos National Laboratory; Hamada, Michael Scott [Los Alamos National Laboratory; Howse, James Walter [Los Alamos National Laboratory; Loncaric, Josip [Los Alamos National Laboratory; Pakin, Scott D. [Los Alamos National Laboratory; Somma, Rolando Diego [Los Alamos National Laboratory; Vernon, Louis James [Los Alamos National Laboratory

    2016-04-04

    The D-Wave 2X is the third generation of quantum processing created by D-Wave. NASA (with Google and USRA) and Lockheed Martin (with USC), both own D-Wave systems. Los Alamos National Laboratory (LANL) purchased a D-Wave 2X in November 2015. The D-Wave 2X processor contains (nominally) 1152 quantum bits (or qubits) and is designed to specifically perform quantum annealing, which is a well-known method for finding a global minimum of an optimization problem. This methodology is based on direct execution of a quantum evolution in experimental quantum hardware. While this can be a powerful method for solving particular kinds of problems, it also means that the D-Wave 2X processor is not a general computing processor and cannot be programmed to perform a wide variety of tasks. It is a highly specialized processor, well beyond what NNSA currently thinks of as an “advanced architecture.”A D-Wave is best described as a quantum optimizer. That is, it uses quantum superposition to find the lowest energy state of a system by repeated doses of power and settling stages. The D-Wave produces multiple solutions to any suitably formulated problem, one of which is the lowest energy state solution (global minimum). Mapping problems onto the D-Wave requires defining an objective function to be minimized and then encoding that function in the Hamiltonian of the D-Wave system. The quantum annealing method is then used to find the lowest energy configuration of the Hamiltonian using the current D-Wave Two, two-level, quantum processor. This is not always an easy thing to do, and the D-Wave Two has significant limitations that restrict problem sizes that can be run and algorithmic choices that can be made. Furthermore, as more people are exploring this technology, it has become clear that it is very difficult to come up with general approaches to optimization that can both utilize the D-Wave and that can do better than highly developed algorithms on conventional computers for

  8. Procedure for hazards analysis of plutonium gloveboxes used in analytical chemistry operations

    International Nuclear Information System (INIS)

    Delvin, W.L.

    1977-06-01

    A procedure is presented to identify and assess hazards associated with gloveboxes used for analytical chemistry operations involving plutonium. This procedure is based upon analytic tree methodology and it has been adapted from the US Energy Research and Development Administration's safety program, the Management Oversight and Risk Tree

  9. Relative effect of solder flux chemistry on the humidity related failures in electronics

    DEFF Research Database (Denmark)

    Verdingovas, Vadimas; Jellesen, Morten Stendahl; Ambat, Rajan

    2015-01-01

    Purpose - This paper aims to investigate the effect of no-clean flux chemistry with various weak organic acids (WOAs) as activators on the corrosion reliability of electronics with emphasis on the hygroscopic nature of the residue. Design/methodology/approach - The hygroscopicity of flux residue...... in the impedance measurements were observed. Practical implications - The findings are attributed to the deliquescence RH of the WOA(s) in the flux and chemistry of water-layer formation. The results show the importance of WOA type in relation to its solubility and deliquescence RH on the corrosion reliability...

  10. Using Commercially Available Techniques to Make Organic Chemistry Representations Tactile and More Accessible to Students with Blindness or Low Vision

    Science.gov (United States)

    Supalo, Cary A.; Kennedy, Sean H.

    2014-01-01

    Organic chemistry courses can present major obstacles to access for students with blindness or low vision (BLV). In recent years, efforts have been made to represent organic chemistry concepts in tactile forms for blind students. These methodologies are described in this manuscript. Further work being done at Illinois State University is also…

  11. Surface Traps in Colloidal Quantum Dots: A Combined Experimental and Theoretical Perspective.

    Science.gov (United States)

    Giansante, Carlo; Infante, Ivan

    2017-10-19

    Surface traps are ubiquitous to nanoscopic semiconductor materials. Understanding their atomistic origin and manipulating them chemically have capital importance to design defect-free colloidal quantum dots and make a leap forward in the development of efficient optoelectronic devices. Recent advances in computing power established computational chemistry as a powerful tool to describe accurately complex chemical species and nowadays it became conceivable to model colloidal quantum dots with realistic sizes and shapes. In this Perspective, we combine the knowledge gathered in recent experimental findings with the computation of quantum dot electronic structures. We analyze three different systems: namely, CdSe, PbS, and CsPbI 3 as benchmark semiconductor nanocrystals showing how different types of trap states can form at their surface. In addition, we suggest experimental healing of such traps according to their chemical origin and nanocrystal composition.

  12. Novel Plasmonic Materials and Nanodevices for Integrated Quantum Photonics

    Science.gov (United States)

    Shalaginov, Mikhail Y.

    Light-matter interaction is the foundation for numerous important quantum optical phenomena, which may be harnessed to build practical devices with higher efficiency and unprecedented functionality. Nanoscale engineering is seen as a fruitful avenue to significantly strengthen light-matter interaction and also make quantum optical systems ultra-compact, scalable, and energy efficient. This research focuses on color centers in diamond that share quantum properties with single atoms. These systems promise a path for the realization of practical quantum devices such as nanoscale sensors, single-photon sources, and quantum memories. In particular, we explored an intriguing methodology of utilizing nanophotonic structures, such as hyperbolic metamaterials, nanoantennae, and plasmonic waveguides, to improve the color centers performance. We observed enhancement in the color center's spontaneous emission rate, emission directionality, and cooperativity over a broad optical frequency range. Additionally, we studied the effect of plasmonic environments on the spin-readout sensitivity of color centers. The use of CMOS-compatible epitaxially grown plasmonic materials in the design of these nanophotonic structures promises a new level of performance for a variety of integrated room-temperature quantum devices based on diamond color centers.

  13. Quantum Cybernetics and Complex Quantum Systems Science - A Quantum Connectionist Exploration

    OpenAIRE

    Gonçalves, Carlos Pedro

    2014-01-01

    Quantum cybernetics and its connections to complex quantum systems science is addressed from the perspective of complex quantum computing systems. In this way, the notion of an autonomous quantum computing system is introduced in regards to quantum artificial intelligence, and applied to quantum artificial neural networks, considered as autonomous quantum computing systems, which leads to a quantum connectionist framework within quantum cybernetics for complex quantum computing systems. Sever...

  14. A Thematic Review of Studies into the Effectiveness of Context-Based Chemistry Curricula

    Science.gov (United States)

    Ültay, Neslihan; Çalık, Muammer

    2012-12-01

    Context-based chemistry education aims at making connections between real life and the scientific content of chemistry courses. The purpose of this study was to evaluate context-based chemistry studies. In looking for the context-based chemistry studies, the authors entered the keywords `context-based', `contextual learning' and `chemistry education' in well-known databases (i.e. Academic Search Complete, Education Research Complete, ERIC, Springer LINK Contemporary). Further, in case the computer search by key words may have missed a rather substantial part of the important literature in the area, the authors also conducted a hand search of the related journals. To present a detailed thematic review of context-based chemistry studies, a matrix was used to summarize the findings by focusing on insights derived from the related studies. The matrix incorporates the following themes: needs, aims, methodologies, general knowledge claims, and implications for teaching and learning, implications for curriculum development and suggestions for future research. The general knowledge claims investigated in this paper were: (a) positive effects of the context-based chemistry studies; (b) caveats, both are examined in terms of students' attitudes and students' understanding/cognition. Implications were investigated for practice in context- based chemistry studies, for future research in context- based chemistry studies, and for curriculum developers in context- based chemistry studies. Teachers of context-based courses claimed that the application of the context-based learning approach in chemistry education improved students' motivation and interest in the subject. This seems to have generated an increase in the number of the students who wish to continue chemistry education at higher levels. However, despite the fact that the majority of the studies have reported advantages of context-based chemistry studies, some of them have also referred to pitfalls, i.e. dominant

  15. Electron states in semiconductor quantum dots

    International Nuclear Information System (INIS)

    Dhayal, Suman S.; Ramaniah, Lavanya M.; Ruda, Harry E.; Nair, Selvakumar V.

    2014-01-01

    In this work, the electronic structures of quantum dots (QDs) of nine direct band gap semiconductor materials belonging to the group II-VI and III-V families are investigated, within the empirical tight-binding framework, in the effective bond orbital model. This methodology is shown to accurately describe these systems, yielding, at the same time, qualitative insights into their electronic properties. Various features of the bulk band structure such as band-gaps, band curvature, and band widths around symmetry points affect the quantum confinement of electrons and holes. These effects are identified and quantified. A comparison with experimental data yields good agreement with the calculations. These theoretical results would help quantify the optical response of QDs of these materials and provide useful input for applications

  16. A methodology of the assessment of environmental and human health risks from amine emissions from post combustion CO2 capture technology

    Science.gov (United States)

    Korre, Anna; Manzoor, Saba; Simperler, Alexandra

    2015-04-01

    Post combustion CO2 capture (PCCC) technology in power plants using amines as solvent for CO2 capture, is one of the reduction technologies employed to combat escalating levels of CO2 in the atmosphere. However, amine solvents used for capturing CO2 produce negative emissions such as, nitrosamines and nitramines, which are suspected to be potent carcinogens. It is therefore essential to assess the atmospheric fate of these amine emissions in the atmosphere by studying their atmospheric chemistry, dispersion and transport pathways away from the source and deposition in the environment, so as to be able to assess accurately the risk posed to human health and the natural environment. An important knowledge gap until recently has been the consideration of the atmospheric chemistry of these amine emissions simultaneously with dispersion and deposition studies so as to perform reliable human health and environmental risk assessments. The authors have developed a methodology to assess the distribution of such emissions away from a post-combustion facility by studying the atmospheric chemistry of monoethanolamine, the most commonly used solvent for CO2 capture, and those of the resulting degradation amines, methylamine and dimethylamine. This was coupled with dispersion modeling calculations (Manzoor, et al., 2014; Manzoor et al,2015). Rate coefficients describing the entire atmospheric chemistry schemes of the amines studied were evaluated employing quantum chemical theoretical and kinetic modeling calculations. These coefficients were used to solve the advection-dispersion-chemical equation using an atmospheric dispersion model, ADMS 5. This methodology is applicable to any size of a power plant and at any geographical location. In this paper, the humman health risk assessment is integrated in the modelling study. The methodology is demonstrated on a case study on the UK's largest capture pilot plant, Ferrybridge CCPilot 100+, to estimate the dispersion, chemical

  17. Cyclopentane combustion chemistry. Part I: Mechanism development and computational kinetics

    KAUST Repository

    Rachidi, Mariam El

    2017-06-23

    Cycloalkanes are significant constituents of conventional fossil fuels, in which they are one of the main contributors to soot formation, but also significantly influence the ignition characteristics below ∼900K. This paper discusses the development of a detailed high- and low-temperature oxidation mechanism for cyclopentane, which is an important archetypical cycloalkane. The differences between cyclic and non-cyclic alkane chemistry, and thus the inapplicability of acyclic alkane analogies, required the detailed theoretical investigation of the kinetics of important cyclopentane oxidation reactions as part of the mechanism development. The cyclopentyl+O reaction was investigated at the UCCSD(T)-F12a/cc-pVTZ-F12//M06-2X/6-311++G(d,p) level of theory in a time-dependent master equation framework. Comparisons with analogous cyclohexane or non-cyclic alkane reactions are presented. Our study suggests that beyond accurate quantum chemistry the inclusion of pressure dependence and especially that of formally direct kinetics is crucial even at pressures relevant for practical application.

  18. Cyclopentane combustion chemistry. Part I: Mechanism development and computational kinetics

    KAUST Repository

    Rachidi, Mariam El; Mehl, Marco; Pitz, William J.; Mohamed, Samah; Sarathy, Mani

    2017-01-01

    Cycloalkanes are significant constituents of conventional fossil fuels, in which they are one of the main contributors to soot formation, but also significantly influence the ignition characteristics below ∼900K. This paper discusses the development of a detailed high- and low-temperature oxidation mechanism for cyclopentane, which is an important archetypical cycloalkane. The differences between cyclic and non-cyclic alkane chemistry, and thus the inapplicability of acyclic alkane analogies, required the detailed theoretical investigation of the kinetics of important cyclopentane oxidation reactions as part of the mechanism development. The cyclopentyl+O reaction was investigated at the UCCSD(T)-F12a/cc-pVTZ-F12//M06-2X/6-311++G(d,p) level of theory in a time-dependent master equation framework. Comparisons with analogous cyclohexane or non-cyclic alkane reactions are presented. Our study suggests that beyond accurate quantum chemistry the inclusion of pressure dependence and especially that of formally direct kinetics is crucial even at pressures relevant for practical application.

  19. Chemistry and physics

    International Nuclear Information System (INIS)

    Broerse, J.J.; Barendsen, G.W.; Kal, H.B.; Kogel, A.J. van der

    1983-01-01

    This book contains the extended abstracts of the contributions of the poster workshop sessions on chemistry and physics of the 7th international congress of radiation research. They cover the following main topics: primary processes in radiation physics and chemistry, general chemistry in radiation chemistry, DNA and model systems in radiation chemistry, molecules of biological interest in radiation chemistry, techniques in radiation chemistry, hot atom chemistry. refs.; figs.; tabs

  20. Amplitudes for multiphoton quantum processes in linear optics

    International Nuclear Information System (INIS)

    UrIas, Jesus

    2011-01-01

    The prominent role that linear optical networks have acquired in the engineering of photon states calls for physically intuitive and automatic methods to compute the probability amplitudes for the multiphoton quantum processes occurring in linear optics. A version of Wick's theorem for the expectation value, on any vector state, of products of linear operators, in general, is proved. We use it to extract the combinatorics of any multiphoton quantum processes in linear optics. The result is presented as a concise rule to write down directly explicit formulae for the probability amplitude of any multiphoton process in linear optics. The rule achieves a considerable simplification and provides an intuitive physical insight about quantum multiphoton processes. The methodology is applied to the generation of high-photon-number entangled states by interferometrically mixing coherent light with spontaneously down-converted light.

  1. Amplitudes for multiphoton quantum processes in linear optics

    Science.gov (United States)

    Urías, Jesús

    2011-07-01

    The prominent role that linear optical networks have acquired in the engineering of photon states calls for physically intuitive and automatic methods to compute the probability amplitudes for the multiphoton quantum processes occurring in linear optics. A version of Wick's theorem for the expectation value, on any vector state, of products of linear operators, in general, is proved. We use it to extract the combinatorics of any multiphoton quantum processes in linear optics. The result is presented as a concise rule to write down directly explicit formulae for the probability amplitude of any multiphoton process in linear optics. The rule achieves a considerable simplification and provides an intuitive physical insight about quantum multiphoton processes. The methodology is applied to the generation of high-photon-number entangled states by interferometrically mixing coherent light with spontaneously down-converted light.

  2. Atmospheric and aerosol chemistry

    International Nuclear Information System (INIS)

    McNeill, V. Faye; Ariya, Parisa A.; McGill Univ. Montreal, QC

    2014-01-01

    This series presents critical reviews of the present position and future trends in modern chemical research. Short and concise reports on chemistry, each written by the world renowned experts. Still valid and useful after 5 or 10 years. More information as well as the electronic version of the whole content available at: springerlink.com. Christian George, Barbara D'Anna, Hartmut Herrmann, Christian Weller, Veronica Vaida, D. J. Donaldson, Thorsten Bartels-Rausch, Markus Ammann Emerging Areas in Atmospheric Photochemistry. Lisa Whalley, Daniel Stone, Dwayne Heard New Insights into the Tropospheric Oxidation of Isoprene: Combining Field Measurements, Laboratory Studies, Chemical Modelling and Quantum Theory. Neil M. Donahue, Allen L. Robinson, Erica R. Trump, Ilona Riipinen, Jesse H. Kroll Volatility and Aging of Atmospheric Organic Aerosol. P. A. Ariya, G. Kos, R. Mortazavi, E. D. Hudson, V. Kanthasamy, N. Eltouny, J. Sun, C. Wilde Bio-Organic Materials in the Atmosphere and Snow: Measurement and Characterization V. Faye McNeill, Neha Sareen, Allison N. Schwier Surface-Active Organics in Atmospheric Aerosols.

  3. Quantum Erasure: Quantum Interference Revisited

    OpenAIRE

    Walborn, Stephen P.; Cunha, Marcelo O. Terra; Pádua, Sebastião; Monken, Carlos H.

    2005-01-01

    Recent experiments in quantum optics have shed light on the foundations of quantum physics. Quantum erasers - modified quantum interference experiments - show that quantum entanglement is responsible for the complementarity principle.

  4. Calixarene capped ZnS quantum dots as an optical nanoprobe for detection and determination of menadione.

    Science.gov (United States)

    Joshi, Kuldeep V; Joshi, Bhoomika K; Pandya, Alok; Sutariya, Pinkesh G; Menon, Shobhana K

    2012-10-21

    In this communication we report a p-sulfonatocalix[4]arene coated ZnS quantum dots "cup type" highly stable optical probe for the detection and determination of menadione (VK(3)) with high sensitivity and selectivity. The detection of VK(3) depends on supramolecular host-guest chemistry.

  5. A multiscale quantum mechanics/electromagnetics method for device simulations.

    Science.gov (United States)

    Yam, ChiYung; Meng, Lingyi; Zhang, Yu; Chen, GuanHua

    2015-04-07

    Multiscale modeling has become a popular tool for research applying to different areas including materials science, microelectronics, biology, chemistry, etc. In this tutorial review, we describe a newly developed multiscale computational method, incorporating quantum mechanics into electronic device modeling with the electromagnetic environment included through classical electrodynamics. In the quantum mechanics/electromagnetics (QM/EM) method, the regions of the system where active electron scattering processes take place are treated quantum mechanically, while the surroundings are described by Maxwell's equations and a semiclassical drift-diffusion model. The QM model and the EM model are solved, respectively, in different regions of the system in a self-consistent manner. Potential distributions and current densities at the interface between QM and EM regions are employed as the boundary conditions for the quantum mechanical and electromagnetic simulations, respectively. The method is illustrated in the simulation of several realistic systems. In the case of junctionless field-effect transistors, transfer characteristics are obtained and a good agreement between experiments and simulations is achieved. Optical properties of a tandem photovoltaic cell are studied and the simulations demonstrate that multiple QM regions are coupled through the classical EM model. Finally, the study of a carbon nanotube-based molecular device shows the accuracy and efficiency of the QM/EM method.

  6. MADNESS applied to density functional theory in chemistry and nuclear physics

    International Nuclear Information System (INIS)

    Fann, G I; Harrison, R J; Beylkin, G; Jia, J; Hartman-Baker, R; Shelton, W A; Sugiki, S

    2007-01-01

    We describe some recent mathematical results in constructing computational methods that lead to the development of fast and accurate multiresolution numerical methods for solving quantum chemistry and nuclear physics problems based on Density Functional Theory (DFT). Using low separation rank representations of functions and operators in conjunction with representations in multiwavelet bases, we developed a multiscale solution method for integral and differential equations and integral transforms. The Poisson equation, the Schrodinger equation, and the projector on the divergence free functions provide important examples with a wide range of applications in computational chemistry, nuclear physics, computational electromagnetic and fluid dynamics. We have implemented this approach along with adaptive representations of operators and functions in the multiwavelet basis and low separation rank (LSR) approximation of operators and functions. These methods have been realized and implemented in a software package called Multiresolution Adaptive Numerical Evaluation for Scientific Simulation (MADNESS)

  7. Nonlinear dynamics and quantum chaos an introduction

    CERN Document Server

    Wimberger, Sandro

    2014-01-01

    The field of nonlinear dynamics and chaos has grown very much over the last few decades and is becoming more and more relevant in different disciplines. This book presents a clear and concise introduction to the field of nonlinear dynamics and chaos, suitable for graduate students in mathematics, physics, chemistry, engineering, and in natural sciences in general. It provides a thorough and modern introduction to the concepts of Hamiltonian dynamical systems' theory combining in a comprehensive way classical and quantum mechanical description. It covers a wide range of topics usually not found in similar books. Motivations of the respective subjects and a clear presentation eases the understanding. The book is based on lectures on classical and quantum chaos held by the author at Heidelberg University. It contains exercises and worked examples, which makes it ideal for an introductory course for students as well as for researchers starting to work in the field.

  8. On quantum statistics for ensembles with a finite number of particles

    International Nuclear Information System (INIS)

    Trifonov, Evgenii D

    2011-01-01

    The well-known Bose-Einstein and Fermi-Dirac quantum distributions can be considered as stationary solutions of kinetic equations for the mean occupation numbers in an ideal gas of an arbitrary finite number of identical particles. (methodological notes)

  9. Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries.

    Science.gov (United States)

    Brorsen, Kurt R; Yang, Yang; Hammes-Schiffer, Sharon

    2017-08-03

    Nuclear quantum effects such as zero point energy play a critical role in computational chemistry and often are included as energetic corrections following geometry optimizations. The nuclear-electronic orbital (NEO) multicomponent density functional theory (DFT) method treats select nuclei, typically protons, quantum mechanically on the same level as the electrons. Electron-proton correlation is highly significant, and inadequate treatments lead to highly overlocalized nuclear densities. A recently developed electron-proton correlation functional, epc17, has been shown to provide accurate nuclear densities for molecular systems. Herein, the NEO-DFT/epc17 method is used to compute the proton affinities for a set of molecules and to examine the role of nuclear quantum effects on the equilibrium geometry of FHF - . The agreement of the computed results with experimental and benchmark values demonstrates the promise of this approach for including nuclear quantum effects in calculations of proton affinities, pK a 's, optimized geometries, and reaction paths.

  10. From hot atom chemistry to epithermal chemistry

    International Nuclear Information System (INIS)

    Roessler, K.

    2004-01-01

    The rise and fall of hot atom chemistry (HAC) over the years from 1934 to 2004 is reviewed. Several applications are discussed, in particular to astrophysics and the interaction of energetic ions and atoms in space. Epithermal chemistry (ETC) is proposed to substitute the old name, since it better fits the energy range as well as the non-thermal and non-equilibrium character of the reactions. ETC also avoids the strong connexion of HAC to nuclear chemistry and stands for the opening of the field to physical chemistry and astrophysics. (orig.)

  11. Recent Progress in Treating Protein-Ligand Interactions with Quantum-Mechanical Methods.

    Science.gov (United States)

    Yilmazer, Nusret Duygu; Korth, Martin

    2016-05-16

    We review the first successes and failures of a "new wave" of quantum chemistry-based approaches to the treatment of protein/ligand interactions. These approaches share the use of "enhanced", dispersion (D), and/or hydrogen-bond (H) corrected density functional theory (DFT) or semi-empirical quantum mechanical (SQM) methods, in combination with ensemble weighting techniques of some form to capture entropic effects. Benchmark and model system calculations in comparison to high-level theoretical as well as experimental references have shown that both DFT-D (dispersion-corrected density functional theory) and SQM-DH (dispersion and hydrogen bond-corrected semi-empirical quantum mechanical) perform much more accurately than older DFT and SQM approaches and also standard docking methods. In addition, DFT-D might soon become and SQM-DH already is fast enough to compute a large number of binding modes of comparably large protein/ligand complexes, thus allowing for a more accurate assessment of entropic effects.

  12. Recent Progress in Treating Protein–Ligand Interactions with Quantum-Mechanical Methods

    Directory of Open Access Journals (Sweden)

    Nusret Duygu Yilmazer

    2016-05-01

    Full Text Available We review the first successes and failures of a “new wave” of quantum chemistry-based approaches to the treatment of protein/ligand interactions. These approaches share the use of “enhanced”, dispersion (D, and/or hydrogen-bond (H corrected density functional theory (DFT or semi-empirical quantum mechanical (SQM methods, in combination with ensemble weighting techniques of some form to capture entropic effects. Benchmark and model system calculations in comparison to high-level theoretical as well as experimental references have shown that both DFT-D (dispersion-corrected density functional theory and SQM-DH (dispersion and hydrogen bond-corrected semi-empirical quantum mechanical perform much more accurately than older DFT and SQM approaches and also standard docking methods. In addition, DFT-D might soon become and SQM-DH already is fast enough to compute a large number of binding modes of comparably large protein/ligand complexes, thus allowing for a more accurate assessment of entropic effects.

  13. Open-Source Development Experiences in Scientific Software: The HANDE Quantum Monte Carlo Project

    Directory of Open Access Journals (Sweden)

    J. S. Spencer

    2015-11-01

    Full Text Available The HANDE quantum Monte Carlo project offers accessible stochastic algorithms for general use for scientists in the field of quantum chemistry. HANDE is an ambitious and general high-performance code developed by a geographically-dispersed team with a variety of backgrounds in computational science. In the course of preparing a public, open-source release, we have taken this opportunity to step back and look at what we have done and what we hope to do in the future. We pay particular attention to development processes, the approach taken to train students joining the project, and how a flat hierarchical structure aids communication.

  14. Should we learn culture in chemistry classroom? Integration ethnochemistry in culturally responsive teaching

    Science.gov (United States)

    Rahmawati, Yuli; Ridwan, Achmad; Nurbaity

    2017-08-01

    The papers report the first year of two-year longitudinal study of ethnochemistry integration in culturally responsive teaching in chemistry classrooms. The teaching approach is focusing on exploring the culture and indigenous knowledge in Indonesia from chemistry perspectives. Ethnochemistry looks at the culture from chemistry perspectives integrated into culturally responsive teaching has developed students' cultural identity and students' engagement in chemistry learning. There are limited research and data in exploring Indonesia culture, which has around 300 ethics, from chemistry perspectives. Students come to the chemistry classrooms from a different background; however, their chemistry learning disconnected with their background which leads to students' disengagement in chemistry learning. Therefore this approach focused on students' engagement within their differences. This research was conducted with year 10 and 11 from four classrooms in two secondary schools through qualitative methodology with observation, interviews, and reflective journals as data collection. The results showed that the integration of ethnochemistry in culturally responsive teaching approach can be implemented by involving 5 principles which are content integration, facilitating knowledge construction, prejudice reduction, social justice, and academic development. The culturally responsive teaching has engaged students in their chemistry learning and developed their cultural identity and soft skills. Students found that the learning experiences has helped to develop their chemistry knowledge and understand the culture from chemistry perspectives. The students developed the ability to work together, responsibility, curiosity, social awareness, creativity, empathy communication, and self-confidence which categorized into collaboration skills, student engagement, social and cultural awareness, and high order thinking skills. The ethnochemistry has helped them to develop the critical self

  15. Mathematical Chemistry

    OpenAIRE

    Trinajstić, Nenad; Gutman, Ivan

    2002-01-01

    A brief description is given of the historical development of mathematics and chemistry. A path leading to the meeting of these two sciences is described. An attempt is made to define mathematical chemistry, and journals containing the term mathematical chemistry in their titles are noted. In conclusion, the statement is made that although chemistry is an experimental science aimed at preparing new compounds and materials, mathematics is very useful in chemistry, among other things, to produc...

  16. Density-functional theory simulation of large quantum dots

    Science.gov (United States)

    Jiang, Hong; Baranger, Harold U.; Yang, Weitao

    2003-10-01

    Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. Here an efficient method for the simulation of quantum dots using density-function theory is developed; it includes the particle-in-the-box representation of the Kohn-Sham orbitals, an efficient conjugate-gradient method to directly minimize the total energy, a Fourier convolution approach for the calculation of the Hartree potential, and a simplified multigrid technique to accelerate the convergence. We test the methodology in a two-dimensional model system and show that numerical studies of large quantum dots with several hundred electrons become computationally affordable. In the noninteracting limit, the classical dynamics of the system we study can be continuously varied from integrable to fully chaotic. The qualitative difference in the noninteracting classical dynamics has an effect on the quantum properties of the interacting system: integrable classical dynamics leads to higher-spin states and a broader distribution of spacing between Coulomb blockade peaks.

  17. Quantum-chemical studies of quasi-one-dimensional electron systems. Part 2. Cumulenes and origin of the forbidden zone

    Directory of Open Access Journals (Sweden)

    Yuriy Kruglyak

    2015-06-01

    Full Text Available This review is devoted to the basic problem in quantum theory of quasi-one-dimensional electron systems like polyenes (Part 1 and cumulenes (Part 2 – physical origin of the forbidden zone in these and analogous 1D electron systems due to two possible effects – Peierls instability (bond alternation and Mott instability (electron correlation. Both possible contradiction and coexistence of the Mott and Peierls instabilities are summerized on the basis of the Kiev quantum chemistry team research projects.

  18. GREEN CHEMISTRY: NEW CHEMICAL PHILOSOPHY

    Directory of Open Access Journals (Sweden)

    F. A. Tykhomirova

    2015-11-01

    Full Text Available The review deals with the principles and guidelines of “Green chemistry” in comparison with the philosophy of nanotechnology. Modern philosophy and methodology of science research focus is on the process of the growth of scientific knowledge. Modern chemistry is complex, hierarchical, multilevel and multidimensional system. Philosophy of nanotechnology relies heavily on the value of scientism and the idea of domination of man over nature , there is an apology of human intervention in nature. “Green chemistry” is called “new thinking”of chemistry, philosophy of modern chemical research. The chemicals and processes in accordance with the principles of “Green chemistry” are considered not only in terms of production of substances and materials with desired properties, but also taking into account the consequences for the environment. In the “Green chemistry” created image of the “ideal customer” – he uses a minimum number of products understands the need to preserve the environment. Ideological landmark “Green chemistry” – co-evolution of man and nature, preservation of the biosphere. It emphasized the need to implement the ideology of “Green chemistry” in the training of future specialists.

  19. Quantum games as quantum types

    Science.gov (United States)

    Delbecque, Yannick

    In this thesis, we present a new model for higher-order quantum programming languages. The proposed model is an adaptation of the probabilistic game semantics developed by Danos and Harmer [DH02]: we expand it with quantum strategies which enable one to represent quantum states and quantum operations. Some of the basic properties of these strategies are established and then used to construct denotational semantics for three quantum programming languages. The first of these languages is a formalisation of the measurement calculus proposed by Danos et al. [DKP07]. The other two are new: they are higher-order quantum programming languages. Previous attempts to define a denotational semantics for higher-order quantum programming languages have failed. We identify some of the key reasons for this and base the design of our higher-order languages on these observations. The game semantics proposed in this thesis is the first denotational semantics for a lambda-calculus equipped with quantum types and with extra operations which allow one to program quantum algorithms. The results presented validate the two different approaches used in the design of these two new higher-order languages: a first one where quantum states are used through references and a second one where they are introduced as constants in the language. The quantum strategies presented in this thesis allow one to understand the constraints that must be imposed on quantum type systems with higher-order types. The most significant constraint is the fact that abstraction over part of the tensor product of many unknown quantum states must not be allowed. Quantum strategies are a new mathematical model which describes the interaction between classical and quantum data using system-environment dialogues. The interactions between the different parts of a quantum system are described using the rich structure generated by composition of strategies. This approach has enough generality to be put in relation with other

  20. Non-OH chemistry in oxidation flow reactors for the study of atmospheric chemistry systematically examined by modeling

    Directory of Open Access Journals (Sweden)

    Z. Peng

    2016-04-01

    Full Text Available Oxidation flow reactors (OFRs using low-pressure Hg lamp emission at 185 and 254 nm produce OH radicals efficiently and are widely used in atmospheric chemistry and other fields. However, knowledge of detailed OFR chemistry is limited, allowing speculation in the literature about whether some non-OH reactants, including several not relevant for tropospheric chemistry, may play an important role in these OFRs. These non-OH reactants are UV radiation, O(1D, O(3P, and O3. In this study, we investigate the relative importance of other reactants to OH for the fate of reactant species in OFR under a wide range of conditions via box modeling. The relative importance of non-OH species is less sensitive to UV light intensity than to water vapor mixing ratio (H2O and external OH reactivity (OHRext, as both non-OH reactants and OH scale roughly proportionally to UV intensity. We show that for field studies in forested regions and also the urban area of Los Angeles, reactants of atmospheric interest are predominantly consumed by OH. We find that O(1D, O(3P, and O3 have relative contributions to volatile organic compound (VOC consumption that are similar or lower than in the troposphere. The impact of O atoms can be neglected under most conditions in both OFR and troposphere. We define “riskier OFR conditions” as those with either low H2O (< 0.1 % or high OHRext ( ≥  100 s−1 in OFR185 and > 200 s−1 in OFR254. We strongly suggest avoiding such conditions as the importance of non-OH reactants can be substantial for the most sensitive species, although OH may still dominate under some riskier conditions, depending on the species present. Photolysis at non-tropospheric wavelengths (185 and 254 nm may play a significant (> 20 % role in the degradation of some aromatics, as well as some oxidation intermediates, under riskier reactor conditions, if the quantum yields are high. Under riskier conditions, some biogenics can have

  1. Quantum information. Teleporation - cryptography - quantum computer

    International Nuclear Information System (INIS)

    Breuer, Reinhard

    2010-01-01

    The following topics are dealt with: Reality in the test house, quantum teleportation, 100 years of quantum theory, the reality of quanta, interactionless quantum measurement, rules for quantum computers, quantum computers with ions, spintronics with diamond, the limits of the quantum computers, a view into the future of quantum optics. (HSI)

  2. Quantum space and quantum completeness

    Science.gov (United States)

    Jurić, Tajron

    2018-05-01

    Motivated by the question whether quantum gravity can "smear out" the classical singularity we analyze a certain quantum space and its quantum-mechanical completeness. Classical singularity is understood as a geodesic incompleteness, while quantum completeness requires a unique unitary time evolution for test fields propagating on an underlying background. Here the crucial point is that quantum completeness renders the Hamiltonian (or spatial part of the wave operator) to be essentially self-adjoint in order to generate a unique time evolution. We examine a model of quantum space which consists of a noncommutative BTZ black hole probed by a test scalar field. We show that the quantum gravity (noncommutative) effect is to enlarge the domain of BTZ parameters for which the relevant wave operator is essentially self-adjoint. This means that the corresponding quantum space is quantum complete for a larger range of BTZ parameters rendering the conclusion that in the quantum space one observes the effect of "smearing out" the singularity.

  3. Crystal density predictions for nitramines based on quantum chemistry

    International Nuclear Information System (INIS)

    Qiu Ling; Xiao Heming; Gong Xuedong; Ju Xuehai; Zhu Weihua

    2007-01-01

    An efficient and convenient method for predicting the crystalline densities of energetic materials was established based on the quantum chemical computations. Density functional theory (DFT) with four different basis sets (6-31G**, 6-311G**, 6-31+G**, and 6-311++G**) and various semiempirical molecular orbital (MO) methods have been employed to predict the molecular volumes and densities of a series of energetic nitramines including acyclic, monocyclic, and polycyclic/cage molecules. The relationships between the calculated values and experimental data were discussed in detail, and linear correlations were suggested and compared at different levels. The calculation shows that if the selected basis set is larger, it will expend more CPU (central processing unit) time, larger molecular volume and smaller density will be obtained. And the densities predicted by the semiempirical MO methods are all systematically larger than the experimental data. In comparison with other methods, B3LYP/6-31G** is most accurate and economical to predict the solid-state densities of energetic nitramines. This may be instructive to the molecular designing and screening novel HEDMs

  4. Quantum correlations in multipartite quantum systems

    Science.gov (United States)

    Jafarizadeh, M. A.; Heshmati, A.; Karimi, N.; Yahyavi, M.

    2018-03-01

    Quantum entanglement is the most famous type of quantum correlation between elements of a quantum system that has a basic role in quantum communication protocols like quantum cryptography, teleportation and Bell inequality detection. However, it has already been shown that various applications in quantum information theory do not require entanglement. Quantum discord as a new kind of quantum correlations beyond entanglement, is the most popular candidate for general quantum correlations. In this paper, first we find the entanglement witness in a particular multipartite quantum system which consists of a N-partite system in 2 n -dimensional space. Then we give an exact analytical formula for the quantum discord of this system. At the end of the paper, we investigate the additivity relation of the quantum correlation and show that this relation is satisfied for a N-partite system with 2 n -dimensional space.

  5. Industrial chemistry engineering

    International Nuclear Information System (INIS)

    1993-01-01

    This book on industrial chemistry engineering is divided in two parts. The first part deals with industrial chemistry, inorganic industrial chemistry, organic industrial chemistry, analytical chemistry and practical questions. The last parts explain the chemical industry, a unit parts and thermodynamics in chemical industry and reference. It reveals the test subjects for the industrial chemistry engineering with a written examination and practical skill.

  6. The geometric phase in quantum systems foundations, mathematical concepts, and applications in molecular and condensed matter physics

    CERN Document Server

    Böhm, Arno; Koizumi, Hiroyasu; Niu, Qian; Zwanziger, Joseph

    2003-01-01

    Aimed at graduate physics and chemistry students, this is the first comprehensive monograph covering the concept of the geometric phase in quantum physics from its mathematical foundations to its physical applications and experimental manifestations It contains all the premises of the adiabatic Berry phase as well as the exact Anandan-Aharonov phase It discusses quantum systems in a classical time-independent environment (time dependent Hamiltonians) and quantum systems in a changing environment (gauge theory of molecular physics) The mathematical methods used are a combination of differential geometry and the theory of linear operators in Hilbert Space As a result, the monograph demonstrates how non-trivial gauge theories naturally arise and how the consequences can be experimentally observed Readers benefit by gaining a deep understanding of the long-ignored gauge theoretic effects of quantum mechanics and how to measure them

  7. Renormalisation in Quantum Mechanics, Quantum Instantons and Quantum Chaos

    OpenAIRE

    Jirari, H.; Kröger, H.; Luo, X. Q.; Moriarty, K. J. M.

    2001-01-01

    We suggest how to construct non-perturbatively a renormalized action in quantum mechanics. We discuss similarties and differences with the standard effective action. We propose that the new quantum action is suitable to define and compute quantum instantons and quantum chaos.

  8. Advanced chemistry management system to optimize BWR chemistry control

    International Nuclear Information System (INIS)

    Maeda, K.; Nagasawa, K.

    2002-01-01

    BWR plant chemistry control has close relationships among nuclear safety, component reliability, radiation field management and fuel integrity. Advanced technology is required to improve chemistry control [1,3,6,7,10,11]. Toshiba has developed TACMAN (Toshiba Advanced Chemistry Management system) to support BWR chemistry control. The TACMAN has been developed as response to utilities' years of requirements to keep plant operation safety, reliability and cost benefit. The advanced technology built into the TACMAN allows utilities to make efficient chemistry control and to keep cost benefit. TACMAN is currently being used in response to the needs for tools those plant chemists and engineers could use to optimize and identify plant chemistry conditions continuously. If an incipient condition or anomaly is detected at early stage, root causes evaluation and immediate countermeasures can be provided. Especially, the expert system brings numerous and competitive advantages not only to improve plant chemistry reliability but also to standardize and systematize know-how, empirical knowledge and technologies in BWR chemistry This paper shows detail functions of TACMAN and practical results to evaluate actual plant. (authors)

  9. Feynman’s clock, a new variational principle, and parallel-in-time quantum dynamics

    Science.gov (United States)

    McClean, Jarrod R.; Parkhill, John A.; Aspuru-Guzik, Alán

    2013-01-01

    We introduce a discrete-time variational principle inspired by the quantum clock originally proposed by Feynman and use it to write down quantum evolution as a ground-state eigenvalue problem. The construction allows one to apply ground-state quantum many-body theory to quantum dynamics, extending the reach of many highly developed tools from this fertile research area. Moreover, this formalism naturally leads to an algorithm to parallelize quantum simulation over time. We draw an explicit connection between previously known time-dependent variational principles and the time-embedded variational principle presented. Sample calculations are presented, applying the idea to a hydrogen molecule and the spin degrees of freedom of a model inorganic compound, demonstrating the parallel speedup of our method as well as its flexibility in applying ground-state methodologies. Finally, we take advantage of the unique perspective of this variational principle to examine the error of basis approximations in quantum dynamics. PMID:24062428

  10. Salvador Dalí's paintings to introduce Quantum Mechanics concepts in High School

    OpenAIRE

    Rúbia de Fátima Antunes Martins Fernandes; Flaviston Ferreira Pires; Thaís Cyrino de Mello Forato; José Alves da Silva

    2017-01-01

    A few papers have presented results of teaching Quantum Mechanics in High School. As a high abstraction level is demanded, it is necessary to reconsider theoretical assumptions, approaches and methodologies, in order to reduce difficulties in its insertion. This paper presents the achievements of a research, which is a didactic proposal for High School comprising discussions about Quantum Mechanics, involving elements that relate Physics and some paintings of Salvador Dalí. Embracing the rela...

  11. A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals.

    Science.gov (United States)

    Sinitskiy, Anton V; Voth, Gregory A

    2015-09-07

    Computational modeling of the condensed phase based on classical statistical mechanics has been rapidly developing over the last few decades and has yielded important information on various systems containing up to millions of atoms. However, if a system of interest contains important quantum effects, well-developed classical techniques cannot be used. One way of treating finite temperature quantum systems at equilibrium has been based on Feynman's imaginary time path integral approach and the ensuing quantum-classical isomorphism. This isomorphism is exact only in the limit of infinitely many classical quasiparticles representing each physical quantum particle. In this work, we present a reductionist perspective on this problem based on the emerging methodology of coarse-graining. This perspective allows for the representations of one quantum particle with only two classical-like quasiparticles and their conjugate momenta. One of these coupled quasiparticles is the centroid particle of the quantum path integral quasiparticle distribution. Only this quasiparticle feels the potential energy function. The other quasiparticle directly provides the observable averages of quantum mechanical operators. The theory offers a simplified perspective on quantum statistical mechanics, revealing its most reductionist connection to classical statistical physics. By doing so, it can facilitate a simpler representation of certain quantum effects in complex molecular environments.

  12. A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals

    International Nuclear Information System (INIS)

    Sinitskiy, Anton V.; Voth, Gregory A.

    2015-01-01

    Computational modeling of the condensed phase based on classical statistical mechanics has been rapidly developing over the last few decades and has yielded important information on various systems containing up to millions of atoms. However, if a system of interest contains important quantum effects, well-developed classical techniques cannot be used. One way of treating finite temperature quantum systems at equilibrium has been based on Feynman’s imaginary time path integral approach and the ensuing quantum-classical isomorphism. This isomorphism is exact only in the limit of infinitely many classical quasiparticles representing each physical quantum particle. In this work, we present a reductionist perspective on this problem based on the emerging methodology of coarse-graining. This perspective allows for the representations of one quantum particle with only two classical-like quasiparticles and their conjugate momenta. One of these coupled quasiparticles is the centroid particle of the quantum path integral quasiparticle distribution. Only this quasiparticle feels the potential energy function. The other quasiparticle directly provides the observable averages of quantum mechanical operators. The theory offers a simplified perspective on quantum statistical mechanics, revealing its most reductionist connection to classical statistical physics. By doing so, it can facilitate a simpler representation of certain quantum effects in complex molecular environments

  13. Nonlinear Dynamics In Quantum Physics -- Quantum Chaos and Quantum Instantons

    OpenAIRE

    Kröger, H.

    2003-01-01

    We discuss the recently proposed quantum action - its interpretation, its motivation, its mathematical properties and its use in physics: quantum mechanical tunneling, quantum instantons and quantum chaos.

  14. How the Stabilization of INK4 Tumor Suppressor 3D Structure Evaluated by Quantum Chemical and Molecular Mechanics Calculations Corresponds Well with Experimental Results: Interplay of Association Enthalpy, Entropy, and Solvation Effects

    Czech Academy of Sciences Publication Activity Database

    Otyepka, M.; Sklenovský, P.; Horinek, Dominik; Kubař, Tomáš; Hobza, Pavel

    2006-01-01

    Roč. 110, č. 9 (2006), s. 4423-4429 ISSN 1520-6106 R&D Projects: GA MŠk LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : free energy * hydrophobic core * quantum chemistry Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.115, year: 2006

  15. Quantum mechanics, group theory, and C60

    International Nuclear Information System (INIS)

    Rioux, F.

    1994-01-01

    The recent discovery of a new allotropic form of carbon and its production in macroscopic amounts has generated a tremendous amount of research activity in chemistry, physics, and material science. It has also provided educators with an exciting new vehicle for breathing fresh life into some old, well-established methods and principles. Recently, for example, Boo demonstrated the power of group theory in classifying existing and hypothetical fullerenes by their symmetries. In a similar spirit this note describes a model for the electronic structure of C 60 based on the most elementary principles of quantum mechanics and group theory

  16. Emphasizing the process of science using demonstrations in conceptual chemistry

    Science.gov (United States)

    Lutz, Courtney A.

    The purpose of this project was to teach students a method for employing the process of science in a conceptual chemistry classroom when observing a demonstration of a discrepant event. Students observed six demonstrations throughout a trimester study of chemistry and responded to each demonstration by asking as many questions as they could think of, choosing one testable question to answer by making as many hypotheses as possible, and choosing one hypothesis to make predictions about observed results of this hypothesis when tested. Students were evaluated on their curiosity, confidence, knowledge of the process of science, and knowledge of the nature of science before and after the six demonstrations. Many students showed improvement in using or mastery of the process of science within the context of conceptual chemistry after six intensive experiences with it. Results of the study also showed students gained confidence in their scientific abilities after completing one trimester of conceptual chemistry. Curiosity and knowledge of the nature of science did not show statistically significant improvement according to the assessment tool. This may have been due to the scope of the demonstration and response activities, which focused on the process of science methodology instead of knowledge of the nature of science or the constraints of the assessment tool.

  17. International Conference on Quantum Science and Applications (ICQSA-2016)

    International Nuclear Information System (INIS)

    Algin, A.; Arik, M.; Gavrilik, A. M.

    2016-01-01

    This special volume of Journal of Physics: Conference Series is dedicated to the proceedings of “International Conference on Quantum Science and Applications (ICQSA-2016)”. The conference was organized by the Centre for Quantum Research and Applications at Eskisehir Osmangazi University, Eskisehir, Turkey. It was held in Eskisehir Osmangazi University Congress and Culture Centre during May 25-27, 2016 http://icqsa2016.ogu.edu.tr. It gathered actively 143 participants from different disciplines in natural and applied sciences coming from 16 different countries from all over the word. It was the first international conference in its content on the scientific research fields of quantum science and applications in Turkey. It also consisted of 12 plenary lectures and 119 contributed oral presentations covering interdisciplinary fields of research. The ICQSA-2016 conference focused on recent modern theoretical and experimental developments of quantum science in multi-disciplinary aspects of areas of mathematics, physics, statistics, chemistry, biology, computer science, electronics, informatics, medicine, education, etc. It served as an interaction platform for students, researchers, public, and private sector delegates for sharing new scientific and technological ideas on quantum applications in science and technology. The topics of the conference were: Quantum theory and quantum computing, quantum information theory and its applications, quantum statistics and its applications, quantum thermodynamics, quantum cryptography, classical and quantum symmetries, quantum calculus in science, engineering, medicine, education, etc., classical and quantum integrable systems, modeling and numerical methods in quantum systems, other modern mathematical methods in science and technology. Each of the submitted papers for this special volume of the proceedings of ICQSA-2016 has been reviewed by external referees. There are 36 accepted papers. Besides, it is worth pointing out

  18. Quantum dynamics of quantum bits

    International Nuclear Information System (INIS)

    Nguyen, Bich Ha

    2011-01-01

    The theory of coherent oscillations of the matrix elements of the density matrix of the two-state system as a quantum bit is presented. Different calculation methods are elaborated in the case of a free quantum bit. Then the most appropriate methods are applied to the study of the density matrices of the quantum bits interacting with a classical pumping radiation field as well as with the quantum electromagnetic field in a single-mode microcavity. The theory of decoherence of a quantum bit in Markovian approximation is presented. The decoherence of a quantum bit interacting with monoenergetic photons in a microcavity is also discussed. The content of the present work can be considered as an introduction to the study of the quantum dynamics of quantum bits. (review)

  19. Current organic chemistry

    National Research Council Canada - National Science Library

    1997-01-01

    Provides in depth reviews on current progress in the fields of asymmetric synthesis, organometallic chemistry, bioorganic chemistry, heterocyclic chemistry, natural product chemistry, and analytical...

  20. Non-destructive state detection for quantum logic spectroscopy of molecular ions.

    Science.gov (United States)

    Wolf, Fabian; Wan, Yong; Heip, Jan C; Gebert, Florian; Shi, Chunyan; Schmidt, Piet O

    2016-02-25

    Precision laser spectroscopy of cold and trapped molecular ions is a powerful tool in fundamental physics--used, for example, in determining fundamental constants, testing for their possible variation in the laboratory, and searching for a possible electric dipole moment of the electron. However, the absence of cycling transitions in molecules poses a challenge for direct laser cooling of the ions, and for controlling and detecting their quantum states. Previously used state-detection techniques based on photodissociation or chemical reactions are destructive and therefore inefficient, restricting the achievable resolution in laser spectroscopy. Here, we experimentally demonstrate non-destructive detection of the quantum state of a single trapped molecular ion through its strong Coulomb coupling to a well controlled, co-trapped atomic ion. An algorithm based on a state-dependent optical dipole force changes the internal state of the atom according to the internal state of the molecule. We show that individual quantum states in the molecular ion can be distinguished by the strength of their coupling to the optical dipole force. We also observe quantum jumps (induced by black-body radiation) between rotational states of a single molecular ion. Using the detuning dependence of the state-detection signal, we implement a variant of quantum logic spectroscopy of a molecular resonance. Our state-detection technique is relevant to a wide range of molecular ions, and could be applied to state-controlled quantum chemistry and to spectroscopic investigations of molecules that serve as probes for interstellar clouds.