Classical And Quantum Dynamics In Condensed Phase Simulations Proceedings Of The International School Of Physics
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Classical And Quantum Dynamics In Condensed Phase Simulations Proceedings Of The International School Of Physics
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Author : Bruce J Berne
language : en
Publisher: World Scientific
Release Date : 1998-06-17
Classical And Quantum Dynamics In Condensed Phase Simulations Proceedings Of The International School Of Physics written by Bruce J Berne and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-06-17 with Science categories.
The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.
Advances In The Computer Simulatons Of Liquid Crystals
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Author : Paolo Pasini
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-11
Advances In The Computer Simulatons Of Liquid Crystals written by Paolo Pasini 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 2013-11-11 with Science categories.
Computer simulations provide an essential set of tools for understanding the macroscopic properties of liquid crystals and of their phase transitions in terms of molecular models. While simulations of liquid crystals are based on the same general Monte Carlo and molecular dynamics techniques as are used for other fluids, they present a number of specific problems and peculiarities connected to the intrinsic properties of these mesophases. The field of computer simulations of anisotropic fluids is interdisciplinary and is evolving very rapidly. The present volume covers a variety of techniques and model systems, from lattices to hard particle and Gay-Berne to atomistic, for thermotropics, lyotropics, and some biologically interesting liquid crystals. Contributions are written by an excellent panel of international lecturers and provides a timely account of the techniques and problems in the field.
Electron Dynamics In Molecular Interactions Principles And Applications
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Author : Frank Hagelberg
language : en
Publisher: World Scientific
Release Date : 2013-12-23
Electron Dynamics In Molecular Interactions Principles And Applications written by Frank Hagelberg and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-12-23 with Science categories.
This volume provides a comprehensive introduction to the theory of electronic motion in molecular processes — an increasingly relevant and rapidly expanding segment of molecular quantum dynamics. Emphasis is placed on describing and interpreting transitions between electronic states in molecules as they occur typically in cases of reactive scattering between molecules, photoexcitation or nonadiabatic coupling between electronic and nuclear degrees of freedom.Electron Dynamics in Molecular Interactions aims at a synoptic presentation of some very recent theoretical efforts to solve the electronic problem in quantum molecular dynamics, contrasting them with more traditional schemes. The presented models are derived from their roots in basic quantum theory, their interrelations are discussed, and their characteristic applications to concrete chemical systems are outlined. This volume also includes an assessment of the present status of electron dynamics and a report on novel developments to meet the current challenges in the field.Further, this monograph responds to a need for a systematic comparative treatise on nonadiabatic theories of quantum molecular dynamics, which are of considerably higher complexity than the more traditional adiabatic approaches and are steadily gaining in importance. This volume addresses a broad readership ranging from physics or chemistry graduate students to specialists in the field of theoretical quantum dynamics.
Exploration On Quantum Chemical Potential Energy Surfaces
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Author : Koichi Ohno
language : en
Publisher: Royal Society of Chemistry
Release Date : 2022-12-12
Exploration On Quantum Chemical Potential Energy Surfaces written by Koichi Ohno and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-12-12 with Science categories.
Written chemical formulas, such as C2H6O, can tell us the constituent atoms a molecule contains but they cannot differentiate between the possible geometrical arrangements (isomers) of these models. Yet the chemical properties of different isomers can vary hugely. Therefore, to understand the world of chemistry we need to ask what kind of isomers can be produced from a given atomic composition, how are isomers converted into each other, how do they decompose into smaller pieces, and how can they be made from smaller pieces? The answers to these questions will help us to discover new chemistry and new molecules. A potential energy surface (PES) describes a system, such as a molecule, based on geometrical parameters. The mathematical properties of the PES can be used to calculate probable isomer structures as well as how they are formed and how they might behave. Exploration on Quantum Chemical Potential Energy Surfaces focuses on the PES search based on quantum chemical calculations. It describes how to explore the chemical world on PES, discusses fundamental methods and specific techniques developed for efficient exploration on PES, and demonstrates several examples of the PES search for chemical structures and reaction routes.
Computational Materials System Design
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Author : Dongwon Shin
language : en
Publisher: Springer
Release Date : 2017-11-10
Computational Materials System Design written by Dongwon Shin and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-11-10 with Technology & Engineering categories.
This book provides state-of-the-art computational approaches for accelerating materials discovery, synthesis, and processing using thermodynamics and kinetics. The authors deliver an overview of current practical computational tools for materials design in the field. They describe ways to integrate thermodynamics and kinetics and how the two can supplement each other.
Uncertainty Quantification In Multiscale Materials Modeling
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Author : Yan Wang
language : en
Publisher: Woodhead Publishing
Release Date : 2020-03-10
Uncertainty Quantification In Multiscale Materials Modeling written by Yan Wang and has been published by Woodhead Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-03-10 with Technology & Engineering categories.
Uncertainty Quantification in Multiscale Materials Modeling provides a complete overview of uncertainty quantification (UQ) in computational materials science. It provides practical tools and methods along with examples of their application to problems in materials modeling. UQ methods are applied to various multiscale models ranging from the nanoscale to macroscale. This book presents a thorough synthesis of the state-of-the-art in UQ methods for materials modeling, including Bayesian inference, surrogate modeling, random fields, interval analysis, and sensitivity analysis, providing insight into the unique characteristics of models framed at each scale, as well as common issues in modeling across scales. - Synthesizes available UQ methods for materials modeling - Provides practical tools and examples for problem solving in modeling material behavior across various length scales - Demonstrates UQ in density functional theory, molecular dynamics, kinetic Monte Carlo, phase field, finite element method, multiscale modeling, and to support decision making in materials design - Covers quantum, atomistic, mesoscale, and engineering structure-level modeling and simulation
Computational Electrochemistry
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Author : S. Paddison
language : en
Publisher: The Electrochemical Society
Release Date : 2015-12-28
Computational Electrochemistry written by S. Paddison and has been published by The Electrochemical Society this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-12-28 with Science categories.
Computational Methods For Transition States And Pathways In Rare Events
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Author : Shuting Gu
language : en
Publisher: CRC Press
Release Date : 2025-05-21
Computational Methods For Transition States And Pathways In Rare Events written by Shuting Gu and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-05-21 with Mathematics categories.
Based on the calculation of transition states and the identification of transition paths, this book aims to provide a comprehensive guide to understanding and simulating rare events. The author introduces both fundamental concepts of transition states and pathways and advanced computational techniques, focusing on Gentlest Ascent Dynamics (GAD) and its variants. In particular, she explores enhanced numerical methods such as the convex splitting method and the Scalar Auxiliary Variable (SAV) approach within the Iterative Minimization Formulation (IMF). In addition, the book applies these methods to real-world problems, highlighting the string method and the geometric Minimum Action Method (gMAM) for computing transition paths. The book is written for researchers and practitioners in fields such as applied mathematics, physics, chemistry, and computational science who are interested in the underlying mechanisms of rare events and their transition processes. Chapters 3 and 4 of this book are each freely available as a downloadable Open Access PDF at http://www.taylorfrancis.com under a Creative Commons Attribution-Non Commercial-No Derivatives (CC-BY-NC-ND) 4.0 license.
Classical And Quantum Dynamics In Condensed Phase Simulations
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Author : Bruce J. Berne
language : en
Publisher:
Release Date : 1998
Classical And Quantum Dynamics In Condensed Phase Simulations written by Bruce J. Berne and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with categories.
Clusters And Fullerenes Proceedings Of The Adriatico Research Conference
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Author : V Kumar
language : en
Publisher: World Scientific
Release Date : 1993-02-05
Clusters And Fullerenes Proceedings Of The Adriatico Research Conference written by V Kumar and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993-02-05 with Science categories.
In recent years very active research has been going on to understand the physics and chemistry of clusters, an intermediate state of matter between atoms and solids. Great excitement has been added to these efforts with the recent discovery of a new form of carbon, the fullerene and its aggregates, and subsequent observations of superconductivity with alkali doping. This volume critically reviews the recent progress made in the area of clusters and discusses the new problems opened up with the ongoing developments in fullerenes.