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Computer Simulations of Molecules and Condensed Matter

Computer Simulations of Molecules and Condensed Matter

Computer Simulations of Molecules and Condensed Matter

En-Ge Wang / Xin-Zheng Li

123,83 €
IVA incluido
Disponible
Editorial:
World Scientific Publishing Co Pte Ltd
Año de edición:
2018
Materia
Química física
ISBN:
9789813230446
Páginas:
288
Encuadernación:
Rústica
123,83 €
IVA incluido
Disponible

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This book provides a relatively complete introduction to the methods used in computational condensed matter. A wide range of electronic structure theories are introduced, including traditional quantum chemistry methods, density functional theory, many-body perturbation theory, and more. Molecular dynamics simulations are also discussed, with extensions to enhanced sampling and free-energy calculation techniques including umbrella sampling, meta-dynamics, integrated tempering sampling, etc. As a further extension beyond the standard Born-Oppenheimer molecular dynamics, some simulation techniques for the description of quantum nuclear effects are also covered, based on Feynman's path-integral representation of quantum mechanics. The book aims to help beginning graduate students to set up a framework of the concepts they should know before tackling the physical/chemical problems they will face in their research.

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