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

by Xin-Zheng Li , Enge Wang
Save 17% Save 17%
Current price ₹10,494.00
Original price ₹12,593.00
Original price ₹12,593.00
Original price ₹12,593.00
(-17%)
₹10,494.00
Current price ₹10,494.00

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Book cover type: Hardcover
  • ISBN13: 9789813230446
  • Binding: Hardcover
  • Subject: N/A
  • Publisher: World Scientific Publishing Company
  • Publisher Imprint: World Scientific Publishing Company
  • Publication Date:
  • Pages: 280
  • Original Price: USD 102.0
  • Language: English
  • Edition: N/A
  • Item Weight: 545 grams
  • BISAC Subject(s): Physics / Condensed Matter

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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