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Diffusion Monte Carlo Studies Of Ch5
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Book Synopsis Diffusion Monte Carlo Studies of Excited States of CH5+ by : Charlotte Elizabeth Hinkle
Download or read book Diffusion Monte Carlo Studies of Excited States of CH5+ written by Charlotte Elizabeth Hinkle and published by . This book was released on 2007 with total page 106 pages. Available in PDF, EPUB and Kindle. Book excerpt: Abstract: CH5+ and its dynamics have long been of interest due to its unusual behavior, instability in anything but gas phase, arid highly fluxional structure. Excited state motions of CH5+ are studied using Diffusion Monte Carlo Techniques. Low energy motions between 30 and 400 cm−1 and higher energy bending and stretching rmotions (1000-3200 cm−1) are analyzed. While the C[s](I) structure of the ground state is preferred, motions that cause a break in symmetry between H[D] and H[E] in the rotor, cause CH5 to have a preference for the C[s](II) structure. The energies of the Diffusion Monte Carlo calculations are compared to the low resolution FELIX spectra obtained by Asvany et al.
Book Synopsis Diffusion Monte Carlo Studies of CH5+ by : Lindsay Marie Johnson
Download or read book Diffusion Monte Carlo Studies of CH5+ written by Lindsay Marie Johnson and published by . This book was released on 2006 with total page 88 pages. Available in PDF, EPUB and Kindle. Book excerpt: Abstract: The Diffusion Monte Carlo method is used to determine the ground state properties of protonated methane (CH5). Reported are the normal modes of the molecule at each of its stationary points, as well as the probability distributions projected onto the atom-atom distances for both carbon-hydrogen and hydrogen-hydrogen distances. Probability distributions for the motions over the two saddle points on the potential energy surface are also given. Vibrationally averaged rotational constants using Eckart frames at each of the stationary points are calculated and reported. In addition, deuterated isotopologues (CH4D+3 CH2D3+ and CD5+) are studied and described. Infrared spectra for all isotopologues are calculated using the double harmonic approximation, and are also presented.
Book Synopsis Quantum Monte Carlo Studies of Molecules in Quantum Clusters by : Mehul Vasant Patel
Download or read book Quantum Monte Carlo Studies of Molecules in Quantum Clusters written by Mehul Vasant Patel and published by . This book was released on 2001 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Quantum Monte Carlo Methods in Physics and Chemistry by : M.P. Nightingale
Download or read book Quantum Monte Carlo Methods in Physics and Chemistry written by M.P. Nightingale and published by Springer Science & Business Media. This book was released on 1998-12-31 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent years there has been a considerable growth in interest in Monte Carlo methods, and quantum Monte Carlo methods in particlular. Clearly, the ever-increasing computational power available to researchers, has stimulated the development of improved algorithms, and almost all fields in computational physics and chemistry are affected by their applications. Here we just mention some fields that are covered in the lecture notes contained in this volume, viz. electronic structure studies of atoms, molecules and solids, nuclear structure, and low- or zero-temperature studies of strongly-correlated quantum systems, both of the continuum and lattice variety, and cooperative phenomena in classical systems. Although each area of application may have its own peculiarities, requiring specialized solutions, all share the same basic methodology. It was with the intention of bringing together researchers and students from these various areas that the NATO Advanced Study Institute on Quantum Monte Carlo Methods in Physics and Chemistry was held at Cornell University from 12 to 24 July, 1998. This book contains material presented at the Institute in a series of mini courses in quantum Monte Carlo methods. The program consisted of lectures predominantly of a pedagogical nature, and of more specialized seminars. The levels varied from introductory to advanced, and from basic methods to applications; the program was intended for an audience working towards the Ph.D. level and above. Despite the essentially pedagogic nature of the Institute, several of the lectures and seminars contained in this volume present recent developments not previously published.
Book Synopsis Monte Carlo Diffusion Studies by : D.J. Fisher
Download or read book Monte Carlo Diffusion Studies written by D.J. Fisher and published by Trans Tech Publications Ltd. This book was released on 2015-02-13 with total page 266 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Monte Carlo method, largely the brainchild of Stanislaw Ulam and first implemented by John von Neumann, depends upon the use of digital computers and is therefore very much a product of post-WW2 technological developments; even though one could argue that the Buffons Needle estimate was an ancestor of the technique. The probabilistic nature of the method makes it a good choice for modeling those physical phenomena which involve similarly random motions at the atomic scale; a particularly good example being that of mass diffusion. The present volume comprises a compilation of selected Monte Carlo studies of diffusion in borides, carbides, diamond, graphene, graphite, hydrides, ice, metals, oxides, semiconductors, sulfides, zeolites and other materials. General aspects of diffusion are also covered. The 516 entries cover the period from 1966 to 2014.
Book Synopsis Quantum Monte Carlo Methods in Condensed Matter Physics by : Masuo Suzuki
Download or read book Quantum Monte Carlo Methods in Condensed Matter Physics written by Masuo Suzuki and published by World Scientific. This book was released on 1993 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book reviews recent developments of quantum Monte Carlo methods and some remarkable applications to interacting quantum spin systems and strongly correlated electron systems. It contains twenty-two papers by thirty authors. Some of the features are as follows. The first paper gives the foundations of the standard quantum Monte Carlo method, including some recent results on higher-order decompositions of exponential operators and ordered exponentials. The second paper presents a general review of quantum Monte Carlo methods used in the present book. One of the most challenging problems in the field of quantum Monte Carlo techniques, the negative-sign problem, is also discussed and new methods proposed to partially overcome it. In addition, low-dimensional quantum spin systems are studied. Some interesting applications of quantum Monte Carlo methods to fermion systems are also presented to investigate the role of strong correlations and fluctuations of electrons and to clarify the mechanism of high-c superconductivity. Not only thermal properties but also quantum-mechanical ground-state properties have been studied by the projection technique using auxiliary fields. Further, the Haldane gap is confirmed by numerical calculations. Active researchers in the forefront of condensed matter physics as well as young graduate students who want to start learning the quantum Monte Carlo methods will find this book useful.
Book Synopsis Employing Diffusion Monte Carlo to Study Ro-vibrational Excited States and Minimized Energy Paths of by : Charlotte Elizabeth Hinkle
Download or read book Employing Diffusion Monte Carlo to Study Ro-vibrational Excited States and Minimized Energy Paths of written by Charlotte Elizabeth Hinkle and published by . This book was released on 2011 with total page 132 pages. Available in PDF, EPUB and Kindle. Book excerpt: Abstract: Using Diffusion Monte Carlo, vibrational and rotational excited states of CH5 and its deuterated isotopologues are evaluated and analyzed. A method for evaluating anharmonic corrections to energies along a minimized energy path for the reaction CH3 + H2 --> CH5+ --> CH3+ + H2 is also discussed. For the vibrational excited states, the fundamentals in the five modes for CH5+ and CD5+ are calculated. The fundamentals are generated by requiring that the wave functions change sign at specified values of the five Symmetry Adapted Linear Combinations (SALC's) of the CH or CD bond lengths. While the definitions of these modes are based on displacements of the CH or CD bond lengths, the frequencies are found to be low compared to previously calculated CH vibrational frequencies of CH5+. The totally symmetric mode, with A1+ symmetry, has a calculated frequency of 2164 and 1551 cm-1 for CH5+ and CD5+. The frequencies of the four fundamentals that arise from excitation of the four SALC's that transform under G1+ symmetry have frequencies that range from 1039 to 1383 and 628 to 893 cm-1 in CH5+ and CD5+, respectively. The origins of the broken degeneracy are investigated and are found to reflect extensive coupling to the two low-frequency modes that lead to isomerization of CH5++. For the rotational excited states, the J=1, IKI=0,1 rotationally excited states of CH5+ and its deuterated isotopologues are calculated. The calculated J=1, IKI=0,1 rotationally excited state energies are high in energy when compared to the rotational energies calculated from vibrationally averaged rotational constants. The energy of a low-lying inversion mode that corresponds to a low-energy tunneling doublet is also calculated. When the inversion energy is subtracted from that of the J=1, IKI=0,1 rotational energy, the energies are in good agreement with those calculated from the vibrationally averaged rotational constants. The low-lying inversion mode cannot be removed from the calculations because of the extremely high symmetry of CH5+. The participation ratios are also calculated. These ratios are found to be reduced from those of the ground state, and identical for the inversion and rotationally excited states. The low-lying inversion mode may help with assigning the high resolution spectra of CH5+. By using Jacobi coordinates, the evaluation of anharmonic corrections to the energies along a minimum energy path are straightforward to implement using Diffusion Monte Carlo. The CH3+ + H2 --> CH5+ reaction and its deuterated and partially tritiated analogues are investigated. In addition to exploring how the energetics of this reaction change upon deuteration or partial tritiation, projections of the probability amplitude onto various internal coordinates are evaluated and used to provide a quantum mechanical description of how deuteration affects the orientation of the two fragments as they combine to form the molecular ion. Different regions of interaction are reported and analyzed. Regardless of deuteration or partial tritiation or location of deuterium or tritium atoms, the distances at which different regions of interaction are observed do not change. Comparisons between quantum mechanical and classical mechanical calculations are also discussed.
Book Synopsis Monte Carlo Studies of Diffusion-limited Trapping Reactions in Restricted Geometries by : Rodney Schoonover
Download or read book Monte Carlo Studies of Diffusion-limited Trapping Reactions in Restricted Geometries written by Rodney Schoonover and published by . This book was released on 1993 with total page 670 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Vibrational Dynamics Of Molecules by : Joel M Bowman
Download or read book Vibrational Dynamics Of Molecules written by Joel M Bowman and published by World Scientific. This book was released on 2022-06-14 with total page 603 pages. Available in PDF, EPUB and Kindle. Book excerpt: Vibrational Dynamics of Molecules represents the definitive concise text on the cutting-edge field of vibrational molecular chemistry. The chapter contributors are a Who's Who of world leaders in the field. The editor, Joel Bowman, is widely considered as one of the founding fathers of theoretical reaction dynamics. The included topics span the field, from fundamental theory such as collocation methods and vibrational CI methods, to interesting applications such as astrochemistry, supramolecular systems and virtual computational spectroscopy. This is a useful reference for theoretical chemists, spectroscopists, physicists, undergraduate and graduate students, lecturers and software developers.
Book Synopsis Monte Carlo Studies of Quantum Many-body Systems by : Shiwei Zhang
Download or read book Monte Carlo Studies of Quantum Many-body Systems written by Shiwei Zhang and published by . This book was released on 1993 with total page 246 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis A Guide to Monte Carlo Simulations in Statistical Physics by : David Landau
Download or read book A Guide to Monte Carlo Simulations in Statistical Physics written by David Landau and published by Cambridge University Press. This book was released on 2021-07-29 with total page 583 pages. Available in PDF, EPUB and Kindle. Book excerpt: Unique coverage of Monte Carlo methods for both continuum and lattice systems, explaining particularly analysis of phase transitions.
Book Synopsis Quantum Monte-Carlo Programming by : Wolfgang Schattke
Download or read book Quantum Monte-Carlo Programming written by Wolfgang Schattke and published by John Wiley & Sons. This book was released on 2013-08-30 with total page 308 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum Monte Carlo is a large class of computer algorithms that simulate quantum systems to solve many body systems in order to investigate the electronic structure of many-body systems. This book presents a numeric approach to determine the electronic structure of atoms, molecules and solids. Because of the simplicity of its theoretical concept, the authors focus on the variational Quantum-Monte-Carlo (VQMC) scheme. The reader is enabled to proceed from simple examples as the hydrogen atom to advanced ones as the Lithium solid. Several intermediate steps cover the Hydrogen molecule, how to deal with a two electron systems, going over to three electrons, and expanding to an arbitrary number of electrons to finally treat the three-dimensional periodic array of Lithium atoms in a crystal. The exmples in the field of VQMC are followed by the subject of diffusion Monte-Calro (DMC) which covers a common example, the harmonic ascillator. The book is unique as it provides both theory and numerical programs. It includes rather practical advices to do what is usually described in a theoretical textbook, and presents in more detail the physical understanding of what the manual of a code usually promises as result. Detailed derivations can be found at the appendix, and the references are chosen with respect to their use for specifying details or getting an deeper understanding . The authors address an introductory readership in condensed matter physics, computational phyiscs, chemistry and materials science. As the text is intended to open the reader's view towards various possibilities of choices of computing schemes connected with the method of QMC, it might also become a welcome literature for researchers who would like to know more about QMC methods. The book is accompanied with a collection of programs, routines, and data. To download the codes, please follow http://www.wiley-vch.de/books/sample/3527408517_codes.tar.gz
Book Synopsis The Hubbard Model by : Arianna Montorsi
Download or read book The Hubbard Model written by Arianna Montorsi and published by World Scientific. This book was released on 1992 with total page 306 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book gathers a collection of reprints on the Hubbard Model. The major contributions to the subject since its origin are included, with the aim of providing all scientists working on the model and its applications with easy access to the relevant literature.The book is divided into five parts. The introductory part is concerned with the physical origin and motivations of the model, and contains a collection of mainly historical papers. The remaining four sections are intended to present a coherent scenario of the different approaches to the model solution: exact and rigorous statistical mechanics results; variational methods; perturbative approaches; numerical Quantum Monte Carlo and exact diagonalization studies. Among the applications special emphasis is given to high-Tc superconductivity. Each section is preceded by commentary notes from the editor.
Book Synopsis Time-dependent Monte Carlo Studies of Surface Diffusion by : Ann Marie Bowler
Download or read book Time-dependent Monte Carlo Studies of Surface Diffusion written by Ann Marie Bowler and published by . This book was released on 1990 with total page 532 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis A Guide to Monte Carlo Simulations in Statistical Physics by : David P. Landau
Download or read book A Guide to Monte Carlo Simulations in Statistical Physics written by David P. Landau and published by Cambridge University Press. This book was released on 2005-09 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: This updated edition deals with the Monte Carlo simulation of complex physical systems encountered in condensed-matter physics, statistical mechanics, and related fields. It contains many applications, examples, and exercises to help the reader. It is an excellent guide for graduate students and researchers who use computer simulations in their research.
Book Synopsis Recent Advances in Quantum Monte Carlo Methods by : W. A. Lester
Download or read book Recent Advances in Quantum Monte Carlo Methods written by W. A. Lester and published by World Scientific. This book was released on 1997 with total page 254 pages. Available in PDF, EPUB and Kindle. Book excerpt: The quantum Monte Carlo (QMC) method is gaining interest as a complement to basis set ab initio methods in cases where high accuracy computation of atomic and molecular properties is desired. This volume focuses on recent advances in this area. QMC as used here refers to methods that directly solve the Schrdinger equation, for example, diffusion and Green's function Monte Carlo, as well as variational Monte Carlo. The latter is an approach to computing atomic and molecular properties by the Monte Carlo method that has fundamental similarities to basis set methods with the exception that the limitation to one-particle basis functions to facilitate integral evaluation is avoided. This feature makes possible the consideration of many-body wave functions containing explicitly interparticle distances ? a capability common to all variants of QMC.
Book Synopsis Quantum Monte Carlo Studies of Strongly Correlated Systems by : Stefan Weßel
Download or read book Quantum Monte Carlo Studies of Strongly Correlated Systems written by Stefan Weßel and published by . This book was released on 2005 with total page 62 pages. Available in PDF, EPUB and Kindle. Book excerpt:
