Computational Chemistry Computer Simulation Techniques

Author : Edward Timoshenko
Publisher : Edward Timoshenko
Page : 32 pages
File Size : 46,8 Mb
Release : 2021-05-06
Category : Computers
ISBN : 9798749716511

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Computational Chemistry. Computer Simulation Techniques by Edward Timoshenko Pdf

We describe the important role of the in-silico methods in modern Chemistry and Physics of complex systems and overview the major techniques. The Born-Oppenheimer approximation for electronic configurations is introduced. Classical treatment of the motion of nuclei is then considered. Potential energy surfaces, force fields, geometry optimization and energy minimisation methods are discussed. The Newton’s equations of motion and their numerical integration methods are presented with the Euler and Verlet algorithms. Calculation of various observable averages is considered in Molecular Dynamics techniques in the NVE, NVT and NPT ensembles. Brownian stochastic Dynamics and the use of random numbers generators are introduced. Equilibrium simulations based on the Monte Carlo importance sampling methods and the Metropolis algorithm are discussed. The variational approach for the Schrödinger equation and various modern Quantum Chemistry methods for the electronic configurations of atomic and molecular systems are reviewed.

Author : Martin J. Field
Publisher : Cambridge University Press
Page : 294 pages
File Size : 53,9 Mb
Release : 2007-07-19
Category : Science
ISBN : 9781139465816

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A Practical Introduction to the Simulation of Molecular Systems by Martin J. Field Pdf

Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524.

Author : Wang Enge,Li Xin-zheng
Publisher : World Scientific
Page : 280 pages
File Size : 55,6 Mb
Release : 2018-01-17
Category : Science
ISBN : 9789813230460

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Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics by Wang Enge,Li Xin-zheng Pdf

This book provides a relatively complete introduction to the methods used in computational condensed matter. A wide range of electronic structure theories are introduced, including traditional quantum chemistry methods, density functional theory, many-body perturbation theory, and more. Molecular dynamics simulations are also discussed, with extensions to enhanced sampling and free-energy calculation techniques including umbrella sampling, meta-dynamics, integrated tempering sampling, etc. As a further extension beyond the standard Born-Oppenheimer molecular dynamics, some simulation techniques for the description of quantum nuclear effects are also covered, based on Feynman's path-integral representation of quantum mechanics. The book aims to help beginning graduate students to set up a framework of the concepts they should know before tackling the physical/chemical problems they will face in their research. Contents: Introduction to Computer Simulations of Molecules and Condensed MatterQuantum Chemistry Methods and Density-Functional TheoryPseudopotentials, Full Potential, and Basis SetsMany-Body Green's Function Theory and the GW ApproximationMolecular DynamicsExtension of Molecular Dynamics, Enhanced Sampling and the Free-Energy CalculationsQuantum Nuclear EffectsAppendices: Useful Mathematical RelationsExpansion of a Non-Local FunctionThe Brillouin-Zone IntegrationThe Frequency IntegrationReferencesAcknowledgements Readership: Researchers in computational condensed matter physics. Keywords: Electronic Structures;First-Principle;Molecular Dynamics;Path-IntegralReview: Key Features: Elaboration on a framework of concepts based on the authors' research experiencesIllustrations of methods ranging from electronic structures to molecular dynamicsDetailed explanation of the path-integral method

Author : M.P. Allen,D.J. Tildesley
Publisher : Springer Science & Business Media
Page : 522 pages
File Size : 55,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401116794

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Computer Simulation in Chemical Physics by M.P. Allen,D.J. Tildesley Pdf

Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the five years that have elapsed since the field was last summarized there have been a number of remarkable advances which have significantly expanded the scope of the methods. Good examples are the Car--Parrinello method, which allows the study of materials with itinerant electrons; the Gibbs technique for the direct simulation of liquid--vapor phase equilibria; the transfer of scaling concepts from simulations of spin models to more complex systems; and the development of the configurational--biased Monte-Carlo methods for studying dense polymers. The field has also been stimulated by an enormous increase in available computing power and the provision of new software. All these exciting developments, an more, are discussed in an accessible way here, making the book indispensable reading for graduate students and research scientists in both academic and industrial settings.

Author : M. Meyer,Vassilis Pontikis
Publisher : Springer Science & Business Media
Page : 540 pages
File Size : 48,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401135467

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Computer Simulation in Materials Science by M. Meyer,Vassilis Pontikis Pdf

This volume collects the contributions! to the NATO Advanced Study Institute (ASI) held in Aussois (France) by March 25 - April 5, 1991. This NATO ASI was intended to present and illustrate recent advances in computer simulation techniques applied to the study of materials science problems. Introductory lectures have been devoted to classical simulations with special reference to recent technical improvements, in view of their application to complex systems (glasses, molecular systems . . . ). Several other lectures and seminars focused on the methods of elaboration of interatomic potentials and to a critical presentation of quantum simulation techniques. On the other hand, seminars and poster sessions offered the opportunity to discuss the results of a great variety of simulation studies dealing with materials and complex systems. We hope that these proceedings will be of some help for those interested in simulations of material properties. The scientific committee advises have been of crucial importance in determining the conference program. The directors of the ASI express their gratitude to the colleagues who have participated to the committee: Y. Adda, A. Bellemans, G. BIeris, J. Castaing, C. R. A. Catlow, G. Ciccotti, J. Friedel, M. Gillan, J. P. Hansen, M. L. Klein, G. Martin, S. Nose, L. Rull-Fernandez, J. Valleau, J. Villain. The main financial support has been provided by the NATO Scientific Affairs Division and the Commission of European Communities (plan Science).

Author : F. Abraham
Publisher : Springer Science & Business Media
Page : 258 pages
File Size : 52,8 Mb
Release : 2012-12-06
Category : Computers
ISBN : 9781468419740

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An Introduction to Computer Simulation in Applied Science by F. Abraham Pdf

This set of lectures is the outgrowth of a new course in the Department of Materials Science at Stanford University. It was taught collectively by the authors of the various sections and represents an attempt to increase the awareness of students in the materials area of computer simulation techniques and potentialities. The topics often ranged far afield from the materials area; however, the total package served the intended purpose of being an initiation into the world of computer simulation and, as such, made a useful first iteration to the intended purpose. The second iteration, which is in process, deals exclusively with the materials area. The course was designed to teach students a new way to wrestle with "systems" problems in the materials science work area that require the synthesis and interactions of several disciplines of knowledge. This course was a response to the realization that effective handling of real problems, which are essentially systems problems, is one of the most important at tributes of a graduate materials scientist. About a third of the course was devoted to the student's selected problem, in the materials area, which he simulated using the digital computer.

Author : Perla Balbuena,Jorge M. Seminario
Publisher : Elsevier
Page : 971 pages
File Size : 43,8 Mb
Release : 1999-04-22
Category : Science
ISBN : 9780080536842

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Molecular Dynamics by Perla Balbuena,Jorge M. Seminario Pdf

The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD). Features of this book: • Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD • Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers • Provides chemical reactions, interfaces, catalysis, surface phenomena and solids Although the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.

Author : W. Fred Ramirez
Publisher : Butterworth-Heinemann
Page : 473 pages
File Size : 54,8 Mb
Release : 1997-11-20
Category : Science
ISBN : 9780080529691

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Computational Methods for Process Simulation by W. Fred Ramirez Pdf

Process Modelling and simulation have proved to be extremely successful engineering tools for the design and optimisation of physical, chemical and biochemical processes. The use of simulation has expanded rapidly over the last two decades because of the availability of large high-speed computers and indeed has become even more widespread with the rise of the desk-top PC resources now available to nearly every engineer and student. In the chemical industry large, realistic non-linear problems are routinely solved with the aid of computer simulation. This has a number of benefits, including easy assessment of the economic desirability of a project, convenient investigation of the effects of changes to system variables, and finally the introduction of mathematical rigour into the design process and inherent assumptions that may not have been there before. Computational Methods for Process Simulation develops the methods needed for the simulation of real processes to be found in the process industries. It also stresses the engineering fundamentals used in developing process models. Steady state and dynamic systems are considered, for both spatially lumped and spatially distributed problems. It develops analytical and numerical computational techniques for algebraic, ordinary and partial differential equations, and makes use of computer software routines that are widely available. Dedicated software examples are available via the internet. Written for a compulsory course element in the US Includes examples using software used in academia and industry Software available via the Internet

Author : Philippe G. Ciarlet
Publisher : Elsevier
Page : 399 pages
File Size : 54,5 Mb
Release : 2010-12-07
Category : Mathematics
ISBN : 9780444537614

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Essential Computational Modeling in Chemistry by Philippe G. Ciarlet Pdf

Essential Computational Modeling in Chemistry presents key contributions selected from the volume in the Handbook of Numerical Analysis: Computational Modeling in Chemistry Vol. 10(2005). Computational Modeling is an active field of scientific computing at the crossroads between Physics, Chemistry, Applied Mathematics and Computer Science. Sophisticated mathematical models are increasingly complex and extensive computer simulations are on the rise. Numerical Analysis and scientific software have emerged as essential steps for validating mathematical models and simulations based on these models. This guide provides a quick reference of computational methods for use in understanding chemical reactions and how to control them. By demonstrating various computational methods in research, scientists can predict such things as molecular properties. The reference offers a number of techniques and the numerical analysis needed to perform rigorously founded computations. Various viewpoints of methods and applications are available for researchers to chose and experiment with; Numerical analysis and open problems is useful for experimentation; Most commonly used models and techniques for the molecular case is quickly accessible

Author : E. Clementi
Publisher : Springer Science & Business Media
Page : 1314 pages
File Size : 47,9 Mb
Release : 1991-07-31
Category : Science
ISBN : 9072199103

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Modern Techniques in Computational Chemistry: MOTECC-91 by E. Clementi Pdf

Author : Mauro Ferrario,Giovanni Ciccotti,Kurt Binder
Publisher : Springer
Page : 713 pages
File Size : 43,8 Mb
Release : 2009-09-02
Category : Science
ISBN : 3540825541

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Computer Simulations in Condensed Matter: From Materials to Chemical Biology by Mauro Ferrario,Giovanni Ciccotti,Kurt Binder Pdf

This comprehensive collection of lectures by leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 1 is an in-depth introduction to a vast spectrum of computational techniques for statistical mechanical systems of condensed matter. Volume 2 is a collection of state-of-the-art surveys on numerical experiments carried out for a great number of systems.

Author : Abby L. Parrill,Kenny B. Lipkowitz
Publisher : John Wiley & Sons
Page : 260 pages
File Size : 45,5 Mb
Release : 2022-02-18
Category : Science
ISBN : 9781119625940

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Reviews in Computational Chemistry, Volume 32 by Abby L. Parrill,Kenny B. Lipkowitz Pdf

REVIEWS IN COMPUTATIONAL CHEMISTRY THE LATEST VOLUME IN THE REVIEWS IN COMPUTATIONAL CHEMISTRY SERIES, THE INVALUABLE REFERENCE TO METHODS AND TECHNIQUES IN COMPUTATIONAL CHEMISTRY Reviews in Computational Chemistry reference texts assist researchers in selecting and applying new computational chemistry methods to their own research. Bringing together writings from leading experts in various fields of computational chemistry, Volume 32 covers topics including global structure optimization, time-dependent density functional tight binding calculations, non-equilibrium self-assembly, cluster prediction, and molecular simulations of microphase formers and deep eutectic solvents. In keeping with previous books in the series, Volume 32 uses a non-mathematical style and tutorial-based approach that provides students and researchers with easy access to computational methods outside their area of expertise. The chapters comprising Volume 32 are connected by two themes: methods that can be broadly applied to a variety of systems, and special considerations required when modeling specific system types. Each in-depth chapter contains background and theory, strategies for using the methods correctly, mini-tutorials and best practices, and critical literature reviews highlighting advanced applications. Essential reading for both newcomers and experts in the area of molecular modeling, this state-of-the-art resource: Covers topics such as non-deterministic global optimization (NDGO) approaches and excited-state dynamics calculations Contains a detailed overview of deep eutectic solvents (DESs) and simulation methods Presents methodologies for investigating chemical systems that form microphases with periodic morphologies such as lamellae and cylinders Features step-by-step tutorials on applying techniques to probe and understand the chemical dynamics exhibited in a system Includes detailed subject indices on each volume in the series and up-to-date compendiums of molecular modeling software, services, programs, suppliers, and other useful information Reviews in Computational Chemistry, Volume 32 is a must-have guide for computational chemists, theoretical chemists, pharmaceutical chemists, biological chemists, chemical engineers, researchers in academia and industry, and graduate students involved in molecular modeling.

Author : Veronika Brázdová,David R. Bowler
Publisher : John Wiley & Sons
Page : 291 pages
File Size : 52,6 Mb
Release : 2013-04-16
Category : Science
ISBN : 9783527671830

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Atomistic Computer Simulations by Veronika Brázdová,David R. Bowler Pdf

Many books explain the theory of atomistic computer simulations; this book teaches you how to run them This introductory "how to" title enables readers to understand, plan, run, and analyze their own independent atomistic simulations, and decide which method to use and which questions to ask in their research project. It is written in a clear and precise language, focusing on a thorough understanding of the concepts behind the equations and how these are used in the simulations. As a result, readers will learn how to design the computational model and which parameters of the simulations are essential, as well as being able to assess whether the results are correct, find and correct errors, and extract the relevant information from the results. Finally, they will know which information needs to be included in their publications. This book includes checklists for planning projects, analyzing output files, and for troubleshooting, as well as pseudo keywords and case studies. The authors provide an accompanying blog for the book with worked examples, and additional material and references: http://www.atomisticsimulations.org/.

Author : National Research Council,Division on Earth and Life Studies,Board on Chemical Sciences and Technology,Committee on Challenges for the Chemical Sciences in the 21st Century
Publisher : National Academies Press
Page : 238 pages
File Size : 40,9 Mb
Release : 2003-03-19
Category : Science
ISBN : 9780309168397

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Beyond the Molecular Frontier by National Research Council,Division on Earth and Life Studies,Board on Chemical Sciences and Technology,Committee on Challenges for the Chemical Sciences in the 21st Century Pdf

Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.

Author : K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori
Publisher : Springer Science & Business Media
Page : 405 pages
File Size : 41,5 Mb
Release : 2008-06-13
Category : Science
ISBN : 9783540773023

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Computational Chemistry and Molecular Modeling by K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori Pdf

The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.