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Quantum Monte-Carlo Programming - For Atoms, Molecules, Clusters, and Solids (Paperback)
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Quantum Monte-Carlo Programming - For Atoms, Molecules, Clusters, and Solids (Paperback)
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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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