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This book gives a representative survey of the state of the art of
research on gas-surface interactions. It provides an overview of
the current understanding of gas surface dynamics and, in
particular, of the reactive and non-reactive processes of atoms and
small molecules at surfaces. Leading scientists in the field, both
from the theoretical and the experimental sides, write in this book
about their most recent advances. Surface science grew as an
interdisciplinary research area over the last decades, mostly
because of new experimental technologies (ultra-high vacuum, for
instance), as well as because of a novel paradigm, the 'surface
science' approach. The book describes the second transformation
which is now taking place pushed by the availability of powerful
quantum-mechanical theoretical methods implemented numerically. In
the book, experiment and theory progress hand in hand with an
unprecedented degree of accuracy and control. The book presents how
modern surface science targets the atomic-level understanding of
physical and chemical processes at surfaces, with particular
emphasis on dynamical aspects. This book is a reference in the
field.
This book gives a representative survey of the state of the art of
research on gas-surface interactions. It provides an overview of
the current understanding of gas surface dynamics and, in
particular, of the reactive and non-reactive processes of atoms and
small molecules at surfaces. Leading scientists in the field, both
from the theoretical and the experimental sides, write in this book
about their most recent advances. Surface science grew as an
interdisciplinary research area over the last decades, mostly
because of new experimental technologies (ultra-high vacuum, for
instance), as well as because of a novel paradigm, the 'surface
science' approach. The book describes the second transformation
which is now taking place pushed by the availability of powerful
quantum-mechanical theoretical methods implemented numerically. In
the book, experiment and theory progress hand in hand with an
unprecedented degree of accuracy and control. The book presents how
modern surface science targets the atomic-level understanding of
physical and chemical processes at surfaces, with particular
emphasis on dynamical aspects. This book is a reference in the
field.
Quantum Monte Carlo is a large class of computer algorithms that
simulate quantum systems to solve many body systems in order to
investigate the electronic structure of many-body systems. This
book presents a numeric approach to determine the electronic
structure of atoms, molecules and solids.
Because of the simplicity of its theoretical concept, the authors
focus on the variational Quantum-Monte-Carlo (VQMC) scheme. The
reader is enabled to proceed from simple examples as the hydrogen
atom to advanced ones as the Lithium solid. Several intermediate
steps cover the Hydrogen molecule, how to deal with a two electron
systems, going over to three electrons, and expanding to an
arbitrary number of electrons to finally treat the
three-dimensional periodic array of Lithium atoms in a crystal.
The exmples in the field of VQMC are followed by the subject of
diffusion Monte-Calro (DMC) which covers a common example, the
harmonic ascillator.
The book is unique as it provides both theory and numerical
programs. It includes rather practical advices to do what is
usually described in a theoretical textbook, and presents in more
detail the physical understanding of what the manual of a code
usually promises as result. Detailed derivations can be found at
the appendix, and the references are chosen with respect to their
use for specifying details or getting an deeper understanding .
The authors address an introductory readership in condensed matter
physics, computational phyiscs, chemistry and materials science. As
the text is intended to open the reader's view towards various
possibilities of choices of computing schemes connected with the
method of QMC, it might also become a welcome literature for
researchers who would like to know more about QMC methods.
The book is accompanied with a collection of programs, routines,
and data.
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