Ab Initio Molecular Dynamics Simulation of Diffusion in Silicon

Ab Initio Molecular Dynamics Simulation of Diffusion in Silicon PDF Author: Beat Sahli
Publisher:
ISBN: 9783866281332
Category : Molecular dynamics
Languages : en
Pages : 189

Book Description

Ab Initio Molecular Dynamics

Ab Initio Molecular Dynamics PDF Author: Dominik Marx
Publisher: Cambridge University Press
ISBN: 1139477196
Category : Science
Languages : en
Pages : 503

Book Description
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.

Ab Initio Molecular Dynamics

Ab Initio Molecular Dynamics PDF Author: Dominik Marx
Publisher: Cambridge University Press
ISBN:
Category :
Languages : en
Pages : 578

Book Description
Focusing on a breakthrough combination methodology, this handbook and ready reference is the first book to collect and present all facets of the important Car-Parrinello approach. Clearly divided into three sections, the text covers basic and advanced techniques, before finishing with applications. A must-have for all computational researchers and producers of pharmaceuticals and other complex molecules.

Molecular Dynamics Simulation of Surface Diffusion of Silicon and Hydrogen on Single Crystal Silicon Surfaces

Molecular Dynamics Simulation of Surface Diffusion of Silicon and Hydrogen on Single Crystal Silicon Surfaces PDF Author: Sweta Goel
Publisher:
ISBN:
Category : Chemical engineering
Languages : en
Pages : 3

Book Description

A Study of the Adsorption and Diffusion Behavior of a Single Polydimethylsiloxane Chain on a Silicon Surface by Molecular Dynamics Simulation

A Study of the Adsorption and Diffusion Behavior of a Single Polydimethylsiloxane Chain on a Silicon Surface by Molecular Dynamics Simulation PDF Author: Dan Mu
Publisher:
ISBN: 9789535104438
Category :
Languages : en
Pages :

Book Description

C, H, N and O in Si and Characterization and Simulation of Materials and Processes

C, H, N and O in Si and Characterization and Simulation of Materials and Processes PDF Author: A. Borghesi
Publisher: Newnes
ISBN: 044459633X
Category : Technology & Engineering
Languages : en
Pages : 580

Book Description
Containing over 200 papers, this volume contains the proceedings of two symposia in the E-MRS series. Part I presents a state of the art review of the topic - Carbon, Hydrogen, Nitrogen and Oxygen in Silicon and in Other Elemental Semiconductors. There was strong representation from the industrial laboratories, illustrating that the topic is highly relevant for the semiconductor industry. The second part of the volume deals with a topic which is undergoing a process of convergence with two concerns that are more particularly application oriented. Firstly, the advanced instrumentation which, through the use of atomic force and tunnel microscopies, high resolution electron microscopy and other high precision analysis instruments, now allows for direct access to atomic mechanisms. Secondly, the technological development which in all areas of applications, particularly in the field of microelectronics and microsystems, requires as a result of the miniaturisation race, a precise mastery of the microscopic mechanisms.

Tight-binding Molecular Dynamics Simulations on Point Defects Diffusion and Interactions in Crystalline Silicon

Tight-binding Molecular Dynamics Simulations on Point Defects Diffusion and Interactions in Crystalline Silicon PDF Author:
Publisher:
ISBN:
Category :
Languages : en
Pages :

Book Description

Developing a Systematic Approach for Ab Initio Path-Integral Simulations

Developing a Systematic Approach for Ab Initio Path-Integral Simulations PDF Author: Kin-Yiu Wong
Publisher:
ISBN: 9789535104438
Category :
Languages : en
Pages :

Book Description

Application of Ab-initio Calculations to Modeling of Nanoscale Diffusion and Activation in Silicon

Application of Ab-initio Calculations to Modeling of Nanoscale Diffusion and Activation in Silicon PDF Author: Milan Diebel
Publisher:
ISBN:
Category : Integrated circuits
Languages : en
Pages : 183

Book Description

Computer Simulation Methods in Theoretical Physics

Computer Simulation Methods in Theoretical Physics PDF Author: Dieter W. Heermann
Publisher: Springer Science & Business Media
ISBN: 3642754481
Category : Mathematics
Languages : en
Pages : 152

Book Description
Computational methods pertaining to many branches of science, such as physics, physical chemistry and biology, are presented. The text is primarily intended for third-year undergraduate or first-year graduate students. However, active researchers wanting to learn about the new techniques of computational science should also benefit from reading the book. It treats all major methods, including the powerful molecular dynamics method, Brownian dynamics and the Monte-Carlo method. All methods are treated equally from a theroetical point of view. In each case the underlying theory is presented and then practical algorithms are displayed, giving the reader the opportunity to apply these methods directly. For this purpose exercises are included. The book also features complete program listings ready for application.
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