Computational Chemistry Computer Simulation Techniques
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Computational Chemistry Computer Simulation Techniques
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Author : Edward Timoshenko
language : en
Publisher: Edward Timoshenko
Release Date : 2021-05-06
Computational Chemistry Computer Simulation Techniques written by Edward Timoshenko and has been published by Edward Timoshenko this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-05-06 with Computers categories.
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.
A Practical Introduction To The Simulation Of Molecular Systems
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Author : Martin J. Field
language : en
Publisher: Cambridge University Press
Release Date : 2007-07-19
A Practical Introduction To The Simulation Of Molecular Systems written by Martin J. Field and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-07-19 with Science categories.
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.
Essential Computational Modeling In Chemistry
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Author : Philippe G. Ciarlet
language : en
Publisher: Elsevier
Release Date : 2010-12-07
Essential Computational Modeling In Chemistry written by Philippe G. Ciarlet and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-12-07 with Mathematics categories.
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
Computer Simulations Of Molecules And Condensed Matter From Electronic Structures To Molecular Dynamics
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Author : Wang Enge
language : en
Publisher: World Scientific
Release Date : 2018-01-17
Computer Simulations Of Molecules And Condensed Matter From Electronic Structures To Molecular Dynamics written by Wang Enge and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-01-17 with Science categories.
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
Modern Techniques In Computational Chemistry Motecc 91
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Author : E. Clementi
language : en
Publisher: Springer Science & Business Media
Release Date : 1991-07-31
Modern Techniques In Computational Chemistry Motecc 91 written by E. Clementi and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 1991-07-31 with Science categories.
Reviews In Computational Chemistry Volume 32
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Author : Abby L. Parrill
language : en
Publisher: John Wiley & Sons
Release Date : 2022-02-18
Reviews In Computational Chemistry Volume 32 written by Abby L. Parrill and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-02-18 with Science categories.
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.
Molecular Dynamics
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Author : Perla Balbuena
language : en
Publisher: Elsevier
Release Date : 1999-04-22
Molecular Dynamics written by Perla Balbuena and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-04-22 with Science categories.
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.
Computer Simulation In Chemical Physics
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Author : M.P. Allen
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Computer Simulation In Chemical Physics written by M.P. Allen and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
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.
Computational Methods For Process Simulation
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Author : W. Fred Ramirez
language : en
Publisher: Butterworth-Heinemann
Release Date : 1997-11-20
Computational Methods For Process Simulation written by W. Fred Ramirez and has been published by Butterworth-Heinemann this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-11-20 with Science categories.
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
An Introduction To Computer Simulation In Applied Science
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Author : F. Abraham
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
An Introduction To Computer Simulation In Applied Science written by F. Abraham and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Computers categories.
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.