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Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods [Mīkstie vāki]

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(Universität Zürich), (Ruhr-Universität, Bochum, Germany)
  • Formāts: Paperback / softback, 577 pages, height x width x depth: 244x173x30 mm, weight: 1020 g, 35 Line drawings, unspecified
  • Izdošanas datums: 04-Oct-2012
  • Izdevniecība: Cambridge University Press
  • ISBN-10: 1107663539
  • ISBN-13: 9781107663534
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  • Cena: 72,92 €
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Ab Initio Molecular Dynamics: Basic Theory and Advanced MethodsPalielināt
  • Formāts: Paperback / softback, 577 pages, height x width x depth: 244x173x30 mm, weight: 1020 g, 35 Line drawings, unspecified
  • Izdošanas datums: 04-Oct-2012
  • Izdevniecība: Cambridge University Press
  • ISBN-10: 1107663539
  • ISBN-13: 9781107663534
Citas grāmatas par šo tēmu:
Permanent link: https://www.kriso.lv/db/9781107663534.html
Keywords:
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used CarParrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.

Recenzijas

Review of the hardback: ' a student or newcomer to the field of molecular dynamics will find the approaches discussed in Ab Initio Molecular Dynamics a good place to start [ The book is] written clearly and informed by the state-of-the-art research experiences of the authors themselves. Reading it is a valuable experience akin to spending time in their research groups.' Physics Today

Papildus informācija

The first coherent presentation of this rapidly growing field, covering methods and applications for graduate students and researchers.
Preface viii
1 Setting the stage: why ab initio molecular dynamics?
1(8)
Part I Basic techniques 9(166)
2 Getting started: unifying MD and electronic structure
11(74)
2.1 Deriving classical molecular dynamics
11(11)
2.2 Ehrenfest molecular dynamics
22(2)
2.3 Born-Oppenheimer molecular dynamics
24(3)
2.4 Car-Parrinello molecular dynamics
27(24)
2.5 What about Hellmann-Feynman forces?
51(5)
2.6 Which method to choose?
56(11)
2.7 Electronic structure methods
67(8)
2.8 Basis sets
75(10)
3 Implementation: using the plane wave basis set
85(51)
3.1 Introduction and basic definitions
85(8)
3.2 Electrostatic energy
93(6)
3.3 Exchange and correlation energy
99(5)
3.4 Total energy, gradients, and stress tensor
104(5)
3.5 Energy and force calculations in practice
109(2)
3.6 Optimizing the Kohn-Sham orbitals
111(8)
3.7 Molecular dynamics
119(9)
3.8 Program organization.an,d,layout
128(8)
4 Atoms with plane waves: accurate pseudopotentials
136(39)
4.1 Why pseudopotentials?
137(1)
4.2 Norm-conserving pseudopotentials
138(14)
4.3 Pseudopotentials in' thei plane wave basis
152(5)
4.4 Dual-space Gaussian pseudopotentials
157(3)
4.5 Nonlinear core correction
160(2)
4.6 Pseudopotential transferability
162(5)
4.7 Example: pseudopotentials for carbon
167(8)
Part II Advanced techniques 175(194)
5 Beyond standard ab initio molecular dynamics
177(109)
5.1 Introduction
177(1)
5.2 Beyond microcanonics: thermostats, barostats, meta-dynamics
178(16)
5.3 Beyond ground states: ROKS, surface hopping, FEMD, TDDFT
194(39)
5.4 Beyond classical nuclei: path integrals and quantum corrections
233(34)
5.5 Hybrid QM/MM molecular dynamics
267(19)
6 Beyond norm-conserving pseudopotentials
286(23)
6.1 Introduction
286(1)
6.2 The PAW transformation
287(3)
6.3 Expectation values
290(2)
6.4 Ultrasoft pseudopotentials
292(4)
6.5 PAW energy expression
296(1)
6.6 Integrating the Car-Parrinello equations
297(12)
7 Computing properties
309(41)
7.1 Perturbation theory: Hessian, polarizability, NMR
309(18)
7.2 Wannier functions: dipole moments, IR spectra, atomic charges
327(23)
8 Parallel computing
350(19)
8.1 Introduction
350(2)
8.2 Data structures
352(2)
8.3 Computational kernels
354(5)
8.4 Massively parallel processing
359(10)
Part III Applications 369(50)
9 From materials to biomolecules
371(36)
9.1 Introduction
371(1)
9.2 Solids, minerals, materials, and polymers
372(4)
9.3 Interfaces
376(4)
9.4 Mechanochemistry and molecular electronics
380(2)
9.5 Water and aqueous solutions
382(3)
9.6 Non-aqueous liquids and solutions
385(4)
9.7 Glasses and amorphous systems
389(1)
9.8 Matter at extreme cohditions
390(2)
9.9 Clusters, fullerenes, and nanotubes
392(2)
9.10 Complex and fluxional molecules
394(2)
9.11 Chemical reactions and transformations
396(3)
9.12 Homogeneous catalysis and zeolites
399(1)
9.13 Photophysics and photochemistry
400(3)
9.14 Biophysics and biochemistry
403(4)
10 Properties from ab initio simulations
407(9)
10.1 Introduction
407(1)
10.2 Electronic structure analyses
407(3)
10.3 Infrared spectroscopy
410(1)
10.4 Magnetism, NMR and EPR spectroscopy
411(1)
10.5 Electronic spectroscopy and redox properties
412(1)
10.6 X-ray diffraction and Compton scattering
413(1)
10.7 External electric fields
414(2)
11 Outlook
416(3)
Bibliography 419(131)
Index 550
Dominik Marx is Chair of Theoretical Chemistry at Ruhr-Universität, Bochum, Germany. His main areas of research are in studying the dynamics and reactions of complex molecular many-body systems and the development of novel ab initio simulation techniques. Jürg Hutter is a Professor at the Physical Chemistry Institute at the University of Zürich in Switzerland, where he researches problems in theoretical chemistry, in particular, methods for large-scale density functional calculations.