Last edited by Daijar
Saturday, May 9, 2020 | History

4 edition of Ab initio molecular dynamics found in the catalog.

Ab initio molecular dynamics

Dominik Marx

Ab initio molecular dynamics

basic theory and advanced methods

by Dominik Marx

  • 217 Want to read
  • 22 Currently reading

Published by Cambridge University Press in Cambridge, New York .
Written in English


Edition Notes

Includes bibliographical references (p. 419-549) and index.

StatementDominik Marx and Jürg Hutter
ContributionsHutter, Jürg
Classifications
LC ClassificationsQD461 .M286 2009
The Physical Object
Paginationx, 567 p. :
Number of Pages567
ID Numbers
Open LibraryOL24495813M
ISBN 100521898633
ISBN 109780521898638
LC Control Number2010286603
OCLC/WorldCa258083590

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. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods, (Cambridge University Press, Cambridge ) ISBN: –0–––8, hardback, pages, references.

An ab initio molecular dynamics method for cocrystal prediction: validation of the approach In this study, a new cocrystal prediction methodology employing hydrogen bonding tendency, evaluated with the aid of molecular dynamics, has been utilized. For validation, the experimental results of coformers with 6 drugs have been used. Author: Harsh Barua, Anilkumar Gunnam, Balvant Yadav, Ashwini Nangia, Nalini R. Shastri. Find many great new & used options and get the best deals for Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods by Dominik Marx and Jürg Hutter (, Hardcover) at the best online prices at eBay! Free shipping for many products!

  Ab initio molecular dynamics (AIMD) simulation is widely employed in studying diffusion mechanisms and in quantifying diffusional properties of materials. However, AIMD simulations are often Cited by: Get this from a library! Ab initio molecular dynamics: basic theory and advanced methods. [Dominik Marx; Jürg Hutter] -- 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.


Share this book
You might also like
Fasteners and metals

Fasteners and metals

Fallen walls

Fallen walls

Manners. Translated from the French

Manners. Translated from the French

Report on the rule against perpetuities and cognate rules

Report on the rule against perpetuities and cognate rules

Report of the Joint legislative committee on taxation of the state of New York.

Report of the Joint legislative committee on taxation of the state of New York.

Garden handyman

Garden handyman

Forty years of public education in the U. S. S. R.

Forty years of public education in the U. S. S. R.

Geronimo

Geronimo

Pediatric gastrointestinal and liver disease

Pediatric gastrointestinal and liver disease

Niv Compact Dictionary of the Bible

Niv Compact Dictionary of the Bible

Rates and taxes

Rates and taxes

Housing for special needs

Housing for special needs

The flowering of modern Hebrew literature

The flowering of modern Hebrew literature

Ab initio molecular dynamics by Dominik Marx Download PDF EPUB FB2

"A student or newcomer to the field of molecular dynamics will find the approaches discussed in Ab Initio Molecular Dynamics a good place to start.

The text is written clearly and informed by the state-of-the-art research experiences of the authors themselves.

Reading it is a valuable experience akin to spending time in their research groups."/5(9). 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 : Dominik Marx, Jürg Hutter.

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.

0Reviews. 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. Marx and Hutter use the term “molecular dynamics” to denote any classical or semiclassical time-dependent method of propagating the coordinates of the nuclei in a system composed of atoms; for them, “ab initio” molecular dynamics means that the potential is obtained via an explicitly quantum treatment.

Also, some experts refer to analytical potential functions as molecular mechanics, but Marx, Hutter, Author: Donald G. Truhlar. We performed, for the first time to our knowledge, fully ab initio molecular dynamics simulations of additive tribochemistry in boundary lubrication conditions.

We consider an organophosphourus additive that has been experimentally shown to reduce friction in steel-on-steel sliding contacts thanks to the tribologically-induced formation of an iron phosphide by: 5.

We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-density approximation at each molecular-dynamics by: The rapidly growing eld of ab initio molecular dynamics is reviewed in the spirit of a series of lectures given at the Winterschool at the John von Neumann Institute for Computing, Julich.

Several such molecular dynamics schemes areFile Size: 1MB. In this chapter, the authors discuss their recent development of the ab initio multiple spawning (AIMS) method which solves the elecronic and nuclear Schrödinger equations simultaneously; this makes ab initio multiple dynamics (AIMD) approaches applicable for problems where quantum mechanical effects of both electrons and nuclei are important.

They present an overview of what has been achieved, and Cited by:   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 Brand: Cambridge University Press.

: Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods () by Marx, Dominik; Hutter, Jürg and a great selection of similar New, Used and Collectible Books available now at great prices.4/5(4).

texts All Books All Texts latest This Just In Smithsonian Libraries FEDLINK Ab Initio Molecular Dynamics Basic Theory And Advanced Methods Item Preview remove-circle Share or Embed This Item. Internet Archive HTML5 Uploader plus-circle Add Review.

comment. Reviews. Ab Initio Molecular Dynamics - by Dominik Marx April We use cookies to distinguish you from other users and to provide you with a better experience on our websites. The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular dynamics (MD) trajectories are generated with forces obtained from accurate 'on the fly' electronic structure calculations, is a rapidly evolving and growing technology that allows chemical processes in condensed phases to be studied in an accurate and unbiased way.

This article is intended to present Cited by: Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by /5(9).

Summary This chapter contains sections titled: Classical Molecular Dynamics Ab Initio Molecular Dynamics Applications of Ab Initio Molecular Dynamics Exercises Reference Further Reading Appendix Ca.

Marx D, Hutter J () Ab initio molecular dynamics: basic theory and advanced methods, Oxford University Press, Oxford. 1st CP2K Tutorial: Enabling the Power of Imagination in MD : Kari Laasonen.

Molecular Dynamics (MD) and Ab-Initio Modeling are used to study nano-scale phenomenon in materials such as structure-property relationships, interfacial behavior, microstructural phenomena, diffusive transport and thermal transport properties.

The results can be applied to macro-scale calculations. Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing† Thomas Schnappinger, a Patrick Kölle, a Marco Marazzi, bc Antonio Monari, bc Leticia González d and Regina de Vivie-Riedle * a.

Cite this entry as: () Ab Initio Molecular Dynamics. In: Padua D. (eds) Encyclopedia of Parallel Computing. Springer, Boston, Journals & Books; Help; COVID campus closures: In recent years, ab initio molecular dynamics (MD) techniques have made a profound impact on the investigation of the structure of the electronic and dynamic properties of liquid and amorphous materials.

In this paper, recent developments in this field are reviewed and it is shown that the Cited by: Blurb cited from the back of the book: “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.