Ab initio molecular dynamics: basic theory and advanced methods
Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Cambridge
Cambridge University Press
2010
|
| Ausgabe: | Reprinted |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | Hier auch später erschienene, unveränderte Nachdrucke |
| Beschreibung: | X, 567 Seiten Diagramme |
| ISBN: | 9780521898638 9781107663534 |
Internformat
MARC
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| 020 | |a 9781107663534 |c kart. |9 978-1-107-66353-4 | ||
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| 245 | 1 | 0 | |a Ab initio molecular dynamics |b basic theory and advanced methods |c Dominik Marx and Jürg Hutter |
| 250 | |a Reprinted | ||
| 264 | 1 | |a Cambridge |b Cambridge University Press |c 2010 | |
| 300 | |a X, 567 Seiten |b Diagramme | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 500 | |a Hier auch später erschienene, unveränderte Nachdrucke | ||
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| 999 | |a oai:aleph.bib-bvb.de:BVB01-018991637 | ||
Datensatz im Suchindex
| _version_ | 1804141170290327552 |
|---|---|
| adam_text | Contents
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
orbitais
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
Contents
4.5
Nonlinear core correction
160
4.6
Pseudopotential
transférabilité
162
4.7
Example: pseudopotentials for carbon
167
Part II Advanced techniques
175
Beyond standard
ab initio
molecular dynamics
177
5.1
Introduction
177
5.2
Beyond microcanonics: thermostats, barostats.
meta-
dynamics
178
5.3
Beyond ground states: ROKS. surface hopping. FE.MD.
TDDFT
194
5.4
Beyond classical nuclei: path integrals and quantum
corrections
233
5.5
Hybrid QM/MM molecular dynamics
267
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
Computing properties
309
7.1
Perturbation theory: Hessian, polarizability. NMR
309
7.2
Wannier functions:
dipole
moments.
IR
spectra, atomic
charges
327
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
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
Contents
vu
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
|
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| dewey-ones | 541 - Physical chemistry |
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| dewey-sort | 3541.394 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Physik Informatik |
| edition | Reprinted |
| format | Book |
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| id | DE-604.BV036101282 |
| illustrated | Not Illustrated |
| indexdate | 2024-07-09T22:11:37Z |
| institution | BVB |
| isbn | 9780521898638 9781107663534 |
| language | English |
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| physical | X, 567 Seiten Diagramme |
| publishDate | 2010 |
| publishDateSearch | 2010 |
| publishDateSort | 2010 |
| publisher | Cambridge University Press |
| record_format | marc |
| spelling | Marx, Dominik 1963- Verfasser (DE-588)143176307 aut Ab initio molecular dynamics basic theory and advanced methods Dominik Marx and Jürg Hutter Reprinted Cambridge Cambridge University Press 2010 X, 567 Seiten Diagramme txt rdacontent n rdamedia nc rdacarrier Hier auch später erschienene, unveränderte Nachdrucke Molecular dynamics / Computer simulation Ab-initio-Rechnung (DE-588)4141062-2 gnd rswk-swf Molekulardynamik (DE-588)4170370-4 gnd rswk-swf Molekulardynamik (DE-588)4170370-4 s Ab-initio-Rechnung (DE-588)4141062-2 s DE-604 Hutter, Jürg 1961- Verfasser (DE-588)1079176608 aut Digitalisierung UB Bayreuth application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=018991637&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Marx, Dominik 1963- Hutter, Jürg 1961- Ab initio molecular dynamics basic theory and advanced methods Molecular dynamics / Computer simulation Ab-initio-Rechnung (DE-588)4141062-2 gnd Molekulardynamik (DE-588)4170370-4 gnd |
| subject_GND | (DE-588)4141062-2 (DE-588)4170370-4 |
| title | Ab initio molecular dynamics basic theory and advanced methods |
| title_auth | Ab initio molecular dynamics basic theory and advanced methods |
| title_exact_search | Ab initio molecular dynamics basic theory and advanced methods |
| title_full | Ab initio molecular dynamics basic theory and advanced methods Dominik Marx and Jürg Hutter |
| title_fullStr | Ab initio molecular dynamics basic theory and advanced methods Dominik Marx and Jürg Hutter |
| title_full_unstemmed | Ab initio molecular dynamics basic theory and advanced methods Dominik Marx and Jürg Hutter |
| title_short | Ab initio molecular dynamics |
| title_sort | ab initio molecular dynamics basic theory and advanced methods |
| title_sub | basic theory and advanced methods |
| topic | Molecular dynamics / Computer simulation Ab-initio-Rechnung (DE-588)4141062-2 gnd Molekulardynamik (DE-588)4170370-4 gnd |
| topic_facet | Molecular dynamics / Computer simulation Ab-initio-Rechnung Molekulardynamik |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=018991637&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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