Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics

From Electronic Structures to Molecular Dynamics

Li, Xin-zheng (Peking Univ, Wang, Enge (Peking Univ - Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics

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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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Schrijver: Li, Xin-zheng (Peking Univ, Wang, Enge (Peking Univ
Titel: Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics
Uitgever: World Scientific Publishing Co Pte Ltd

Jaar: 2018
Taal: Engels
Pagina's: 280
Gewicht: 585 gr

EAN: 9789813230446
Afmetingen: 241 x 152 x 19 mm
Bindwijze: Hardback

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Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics

From Electronic Structures to Molecular Dynamics

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