.

0 (hodnocen0 x )

BK

First published

Cambridge : Cambridge University Press, 2009

x, 567 stran : ilustrace ; 25 cm

ISBN 978-1-107-66353-4 (brožováno)

Obsahuje bibliografii na stranách 419-549 a rejstřík

Popsáno podle 1. brožovaného dotisku z roku 2012

001637258

Preface page viii // 1 Setting the stage: why ab initio molecular dynamics? 1 // Part I Basic techniques 9 // 2 Getting started: unifying MD and electronic structure 11 // 2.1 Deriving classical molecular dynamics 11 // 2.2 Ehrenfest molecular dynamics 22 // 2.3 Born-Oppenheimer molecular dynamics 24 // 2.4 Car-Parrinello molecular dynamics 27 // 2.5 What about Hellmann-Feynman forces? 51 // 2.6 Which method to choose? 56 // 2.7 Electronic structure methods 67 // 2.8 Basis sets 75 // 3 Implementation: using the plane wave basis set 85 // 3.1 Introduction and basic definitions 85 // 3.2 Electrostatic energy 93 // 3.3 Exchange and correlation energy 99 // 3.4 Total energy, gradients, and stress tensor 104 // 3.5 Energy and force calculations in practice 109 // 3.6 Optimizing the Kohn-Sham orbitals 111 // 3.7 Molecular dynamics 119 // 3.8 Program organization and layout 128 // 4 Atoms with plane waves: accurate pseudopotentials 136 // 4.1 Why pseudopotentials? 137 // 4.2 Norm-conserving pseudopotentials 138 // 4.3 Pseudopotentials in the plane wave basis 152 // 4.4 Dual-space Gaussian pseudopotentials 157 // 4.5 Nonlinear core correction 160 // 4.6 Pseudopotential transferability 162 // 4.7 Example: pseudopotentials for carbon 167 // Part II Advanced techniques 175 // 5 Beyond standard ab initio molecular dynamics 177 // 5.1 Introduction 177 // 5.2 Beyond microcanonics: thermostats, barostats, metadynamics 178 // 5.3 Beyond ground states: ROKS, surface hopping, FEMD, // TDDFT 194 // 5.4 Beyond classical nuclei: path integrals and quantum // corrections 233 // 5.5 Hybrid QM/MM molecular dynamics 267 // 6 Beyond norm-conserving pseudopotentials 286 // 6.1 Introduction 286 // 6.2 The PAW transformation 287 // 6.3 Expectation values 290 // 6.4 Ultrasoft pseudopotentials 292 // 6.5 PAW energy expression 296 // 6.6 Integrating the Car-Parrinello equations 297 //

7 Computing properties 309 // 7.1 Perturbation theory: Hessian, polarizability, NMR 309 // 7.2 Wannier functions: dipole moments, IR spectra, atomic charges 327 // 8 Parallel computing 350 // 8.1 Introduction 350 // 8.2 Data structures 352 // 8.3 Computational kernels 354 // 8.4 Massively parallel processing 359 // Part III Applications 369 // 9 From materials to biomolecules 371 // 9.1 Introduction 371 // 9.2 Solids, minerals, materials, and polymers 372 // 9.3 Interfaces 376 // 9.4 Mechanochemistry and molecular electronics 380 // 9.5 Water and aqueous solutions 382 // 9.6 Non-aqueous liquids and solutions 385 // 9.7 Glasses and amorphous systems 389 // 9.8 Matter at extreme conditions 390 // 9.9 Clusters, fullerenes, and nanotubes 392 // 9.10 Complex and fluxional molecules 394 // 9.11 Chemical reactions and transformations 396 // 9.12 Homogeneous catalysis and zeolites 399 // 9.13 Photophysics and photochemistry 400 // 9.14 Biophysics and biochemistry 403 // 10 Properties from ab initio simulations 407 // 10.1 Introduction 407 // 10.2 Electronic structure analyses 407 // 10.3 Infrared spectroscopy 410 // 10.4 Magnetism, NMR and EPR spectroscopy 411 // 10.5 Electronic spectroscopy and redox properties 412 // 10.6 X-ray diffraction and Compton scattering 413 // 10.7 External electric fields 414 // 11 Outlook 416 // Bibliography 419 // Index 550