Open Daily: 10am - 10pm | Alley door pickup 10am - 7pm 3038 Hennepin Ave Minneapolis, MN
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  • Open Daily: 10am - 10pm
    Alley-side Pickup: 10am - 7pm

    3038 Hennepin Ave Minneapolis, MN
    612-822-4611

Open Daily: 10am - 10pm | Alley-side Pickup: 10am - 7pm
3038 Hennepin Ave Minneapolis, MN
612-822-4611
Computer Simulations of Molecules and Condensed Matter: From Electronic Structures to Molecular Dynamics

Computer Simulations of Molecules and Condensed Matter: From Electronic Structures to Molecular Dynamics

Li, Xin-Zheng
Wang, Enge

Hardcover

Series: Peking University-World Scientific Advanced Physics, Book 3

ChemistryPhysics

ISBN10: 9813230444
ISBN13: 9789813230446
Publisher: World Scientific Publishing Company
Published: Mar 8 2018
Pages: 280
Weight: 1.20
Height: 0.69 Width: 6.00 Depth: 9.00
Language: English
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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