Time dependent density functional theory:
Gespeichert in:
Format: | Buch |
---|---|
Sprache: | English |
Veröffentlicht: |
Berlin [u.a.]
Springer
2006
|
Schriftenreihe: | Lecture notes in physics
706 |
Schlagworte: | |
Online-Zugang: | Inhaltsverzeichnis |
Beschreibung: | XXXIV, 589 S. graph. Darst. |
ISBN: | 9783540354222 3540354220 |
Internformat
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245 | 1 | 0 | |a Time dependent density functional theory |c Miguel A. L. Marques ... |
246 | 1 | 3 | |a Time-dependent density functional theory |
264 | 1 | |a Berlin [u.a.] |b Springer |c 2006 | |
300 | |a XXXIV, 589 S. |b graph. Darst. | ||
336 | |b txt |2 rdacontent | ||
337 | |b n |2 rdamedia | ||
338 | |b nc |2 rdacarrier | ||
490 | 1 | |a Lecture notes in physics |v 706 | |
650 | 4 | |a Fonctionnelles densité | |
650 | 4 | |a Physique mathématique | |
650 | 4 | |a Mathematische Physik | |
650 | 4 | |a Density functionals | |
650 | 4 | |a Mathematical physics | |
650 | 0 | 7 | |a Dichtefunktionalformalismus |0 (DE-588)4258514-4 |2 gnd |9 rswk-swf |
650 | 0 | 7 | |a Zeitabhängige Methode |0 (DE-588)4279451-1 |2 gnd |9 rswk-swf |
655 | 7 | |0 (DE-588)4143413-4 |a Aufsatzsammlung |2 gnd-content | |
689 | 0 | 0 | |a Dichtefunktionalformalismus |0 (DE-588)4258514-4 |D s |
689 | 0 | 1 | |a Zeitabhängige Methode |0 (DE-588)4279451-1 |D s |
689 | 0 | |5 DE-604 | |
700 | 1 | |a Marques, Miguel |d 1974- |e Sonstige |0 (DE-588)123388201 |4 oth | |
830 | 0 | |a Lecture notes in physics |v 706 |w (DE-604)BV000003166 |9 706 | |
856 | 4 | 2 | |m Digitalisierung UB Regensburg |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015623116&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
Datensatz im Suchindex
_version_ | 1805084890982514688 |
---|---|
adam_text |
Contents
Preface
User's Guide
List of Contributors
Abbreviations
Notation
1
E.K. U. Gross and K. Burke
1.1
1.2
1.3
1.4
1.5
1.6
1.7
Part I Formal Theory
2
R. van
2.1
2.2
Different Interactions and Initial States
2.3
Response Function
2.4
for the Quantum Mechanical Action
XII Contents
3
R. van
and U.
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.8
3.9
3.10
4
N.
4.1
4.2
4.3
4.4
4.5
4.6
5
G.
5.1
5.2
5.3
5.4
5.5
5.6
5.7
6
R. van
6.1
6.2
6.2.1
6.3
6.4
6.5
6.6
6.7
6.8
Contents XIII
7 Intermolecular Forces
and Generalized Response Functions
in Liouville Space
S. Mukamel, A.E. Cohen, and U. Harbola.107
7.1
7.2 Quantum Dynamics in Liouville Space;
7.3 TDDFT
7.4
7.5
Part II Approximate
8
LV.
8.1
8.2
8.2.1
of DFT
8.2.2
8.3
8.3.1
8.3.2
8.4
8.4.1
8.4.2
8.4.3
9
along the Adiabatic Connection
A. Görling
9.1
9.2
9.2.1
and the Static Exact Exchange Equation
9.2.2
9.2.3
9.3
and the Exact Exchange Kernel
9.3.1
along the Adiabatic Connection
and the Time Dependent Exact Exchange Equation
9.3.2
XIV Contents
10
from Many-Body Perturbation Theory
A. Marini,
10.1
10.2
10.2.1
10.3
10.3.1
10.3.2
10.3.3
and Cancellations
10.4
10.4.1
10.5
11
K. Burke
11.1
11.2
11.2.1
11.2.2
11.2.3
11.2.4
11.2.5
11.3
11.3.1
11.3.2
11.4
11.4.1
11.4.2
11.4.3
11.4.4
11.4.5
11.4.6
11.5
11.5.1
11.5.2
11.5.3
11.5.4
11.5.5
11.5.6
11.5.7
11.5.8
11.6
11.6.1
Contents
11.6.2
11.7
11.7.1
11.7.2
11.7.3
11.8
11.8.1
11.8.2
11.9
Part III Numerical Aspects
12
Kohn-Sham Equations
A. Castro and M.A.L. Marques
12.1
12.2
12.3
12.3.1
12.3.2
12.3.3
12.4
12.4.1
12.4.2
12.4.3
12.4.4
12.4.5
12.5
13
in a Basis Set
P.L.
13.1
13.2
13.3
14
and Biomolecules
J. Hutter
14.1
14.2
14.3 Lagrange
14.4
14.5
XVI Contents
15
M.A.L. Marques and
15.1
15.1.1
15.2
15.3
15.4
15.5
15.6
15.7
Part IV Applications: Linear Response
16
Theory for Open-Shell Molecules
M.E.
16.1
16.2
16.3
16.4
16.5
17
J.R. Chelikowsky, Y. Saad and I. Vasiliev
17.1
17.2
17.3
17.4
18
C.A. Ullrich
18.1
18.2
18.3
18.3.1
18.3.2
18.4
18.4.1
18.4.2
19
P.L.
19.1
19.2
19.3
Contents XVII
19.4 Application
19.5
20
from a Many-Body f^ Kernel
A. Marini, R.
20.1
20.2
20.3
20.4
21
P.L.
21.1
21.2
21.3
21.4
22
X Lopez and M.A.L. Marques
22.1
22.2
22.3
22.3.1
22.3.2
22.3.3
22.4
22.4.1
22.4.2
22.4.3
22.5
22.5.1
and its Mutants: Structural Effects
22.5.2
22.6
23
D. Rappoport and
23.1
23.2
23.2.1
23.2.2
23.2.3
23.2.4
23.3
23.3.1
XVIII
23.3.2
23.3.3
23.4
23.4.1
23.4.2
23.4.3
23.4.4
23.4.5
23.4.6
23.5
Part V Applications: Beyond Linear Response
24
C.A. Ullrich and
24.1
24.2
24.2.1
24.2.2
24.2.3
24.2.4
24.3
24.4
24.4.1
24.4.2
24.4.3
24.5
25
and Molecular Processes
V. Véniard
25.1
25.2
25.3
25.4
25.5
in a Strong Laser Field
25.6
26
P.-G.
26.1
26.2
26.2.1
26.2.2
Contents XIX
26.3
26.3.1
26.3.2
26.3.3
26.3.4
26.4
26.5
27
0.
27.1
27.2
27.3
27.4
27.4.1
27.4.2
27.5
Part VI New Frontiers
28
M.
28.1
28.2
28.3
28.4
28.5
29
in the Adiabatic-Connection
Fluctuation-Dissipation Framework
Y.M. Niquet and M.
29.1
29.2
29.3
in Finite Systems
29.4
29.5
30
and TDDFT
J.F.
30.1
30.2
between Small Systems
XX
30.2.1 Coupled-Fluctuation Model.443
30.2.2
Failure of LDA/GGA at Large Separations
30.2.3
of the Ground State Density
30.2.4
30.3
of Larger Systems
30.4
30.4.1
for Two Finite
30.4.2
30.5
in Layered and Striated Systems
30.6
The Fluctuation-Dissipation Theorem
30.6.1
Fluctuation-Dissipation Theory
30.6.2
30.7
30.7.1
in the Well-Separated Limit:
The Second-Order Perturbation Regime
30.7.2
30.8
with a Nonzero
30.8.1
with a Nonzero
30.8.2
Energy-Optimized fxc Kernels
30.8.3
More Realistic Uniform-Gas Based fxc Kernels
30.8.4 xc
30.8.5
and Striated Systems having Zero
30.9
in ACFD vdW Theory
30.9.1
for the
30.9.2
into the Overlapped Regime
30.10
Contents XXI
31 Kohn-Sham Meister
to Transport Through Single Molecules
R.
31.1
31.2
31.2.1
31.2.2
31.3
31.3.1
31.3.2
31.4
31.4.1
31.4.2
31.5
31.5.1
31.5.2
31.6
31.7
32
Nonequilibrium Green's Functions
G. Stefanucci, C.-O. Almbladh, S. Kurth, E.K.U. Gross,
R.
32.1
32.2 An
32.3
32.4
32.5
32.6
33
A.
33.1
33.2
33.3
33.3.1
33.3.2
33.3.3
33.3.4
33.4
33.4.1
33.4.2
33.5
XXII Contents
Acknowledgements
References
Index |
adam_txt |
Contents
Preface
User's Guide
List of Contributors
Abbreviations
Notation
1
E.K. U. Gross and K. Burke
1.1
1.2
1.3
1.4
1.5
1.6
1.7
Part I Formal Theory
2
R. van
2.1
2.2
Different Interactions and Initial States
2.3
Response Function
2.4
for the Quantum Mechanical Action
XII Contents
3
R. van
and U.
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.8
3.9
3.10
4
N.
4.1
4.2
4.3
4.4
4.5
4.6
5
G.
5.1
5.2
5.3
5.4
5.5
5.6
5.7
6
R. van
6.1
6.2
6.2.1
6.3
6.4
6.5
6.6
6.7
6.8
Contents XIII
7 Intermolecular Forces
and Generalized Response Functions
in Liouville Space
S. Mukamel, A.E. Cohen, and U. Harbola.107
7.1
7.2 Quantum Dynamics in Liouville Space;
7.3 TDDFT
7.4
7.5
Part II Approximate
8
LV.
8.1
8.2
8.2.1
of DFT
8.2.2
8.3
8.3.1
8.3.2
8.4
8.4.1
8.4.2
8.4.3
9
along the Adiabatic Connection
A. Görling
9.1
9.2
9.2.1
and the Static Exact Exchange Equation
9.2.2
9.2.3
9.3
and the Exact Exchange Kernel
9.3.1
along the Adiabatic Connection
and the Time Dependent Exact Exchange Equation
9.3.2
XIV Contents
10
from Many-Body Perturbation Theory
A. Marini,
10.1
10.2
10.2.1
10.3
10.3.1
10.3.2
10.3.3
and Cancellations
10.4
10.4.1
10.5
11
K. Burke
11.1
11.2
11.2.1
11.2.2
11.2.3
11.2.4
11.2.5
11.3
11.3.1
11.3.2
11.4
11.4.1
11.4.2
11.4.3
11.4.4
11.4.5
11.4.6
11.5
11.5.1
11.5.2
11.5.3
11.5.4
11.5.5
11.5.6
11.5.7
11.5.8
11.6
11.6.1
Contents
11.6.2
11.7
11.7.1
11.7.2
11.7.3
11.8
11.8.1
11.8.2
11.9
Part III Numerical Aspects
12
Kohn-Sham Equations
A. Castro and M.A.L. Marques
12.1
12.2
12.3
12.3.1
12.3.2
12.3.3
12.4
12.4.1
12.4.2
12.4.3
12.4.4
12.4.5
12.5
13
in a Basis Set
P.L.
13.1
13.2
13.3
14
and Biomolecules
J. Hutter
14.1
14.2
14.3 Lagrange
14.4
14.5
XVI Contents
15
M.A.L. Marques and
15.1
15.1.1
15.2
15.3
15.4
15.5
15.6
15.7
Part IV Applications: Linear Response
16
Theory for Open-Shell Molecules
M.E.
16.1
16.2
16.3
16.4
16.5
17
J.R. Chelikowsky, Y. Saad and I. Vasiliev
17.1
17.2
17.3
17.4
18
C.A. Ullrich
18.1
18.2
18.3
18.3.1
18.3.2
18.4
18.4.1
18.4.2
19
P.L.
19.1
19.2
19.3
Contents XVII
19.4 Application
19.5
20
from a Many-Body f^ Kernel
A. Marini, R.
20.1
20.2
20.3
20.4
21
P.L.
21.1
21.2
21.3
21.4
22
X Lopez and M.A.L. Marques
22.1
22.2
22.3
22.3.1
22.3.2
22.3.3
22.4
22.4.1
22.4.2
22.4.3
22.5
22.5.1
and its Mutants: Structural Effects
22.5.2
22.6
23
D. Rappoport and
23.1
23.2
23.2.1
23.2.2
23.2.3
23.2.4
23.3
23.3.1
XVIII
23.3.2
23.3.3
23.4
23.4.1
23.4.2
23.4.3
23.4.4
23.4.5
23.4.6
23.5
Part V Applications: Beyond Linear Response
24
C.A. Ullrich and
24.1
24.2
24.2.1
24.2.2
24.2.3
24.2.4
24.3
24.4
24.4.1
24.4.2
24.4.3
24.5
25
and Molecular Processes
V. Véniard
25.1
25.2
25.3
25.4
25.5
in a Strong Laser Field
25.6
26
P.-G.
26.1
26.2
26.2.1
26.2.2
Contents XIX
26.3
26.3.1
26.3.2
26.3.3
26.3.4
26.4
26.5
27
0.
27.1
27.2
27.3
27.4
27.4.1
27.4.2
27.5
Part VI New Frontiers
28
M.
28.1
28.2
28.3
28.4
28.5
29
in the Adiabatic-Connection
Fluctuation-Dissipation Framework
Y.M. Niquet and M.
29.1
29.2
29.3
in Finite Systems
29.4
29.5
30
and TDDFT
J.F.
30.1
30.2
between Small Systems
XX
30.2.1 Coupled-Fluctuation Model.443
30.2.2
Failure of LDA/GGA at Large Separations
30.2.3
of the Ground State Density
30.2.4
30.3
of Larger Systems
30.4
30.4.1
for Two Finite
30.4.2
30.5
in Layered and Striated Systems
30.6
The Fluctuation-Dissipation Theorem
30.6.1
Fluctuation-Dissipation Theory
30.6.2
30.7
30.7.1
in the Well-Separated Limit:
The Second-Order Perturbation Regime
30.7.2
30.8
with a Nonzero
30.8.1
with a Nonzero
30.8.2
Energy-Optimized fxc Kernels
30.8.3
More Realistic Uniform-Gas Based fxc Kernels
30.8.4 xc
30.8.5
and Striated Systems having Zero
30.9
in ACFD vdW Theory
30.9.1
for the
30.9.2
into the Overlapped Regime
30.10
Contents XXI
31 Kohn-Sham Meister
to Transport Through Single Molecules
R.
31.1
31.2
31.2.1
31.2.2
31.3
31.3.1
31.3.2
31.4
31.4.1
31.4.2
31.5
31.5.1
31.5.2
31.6
31.7
32
Nonequilibrium Green's Functions
G. Stefanucci, C.-O. Almbladh, S. Kurth, E.K.U. Gross,
R.
32.1
32.2 An
32.3
32.4
32.5
32.6
33
A.
33.1
33.2
33.3
33.3.1
33.3.2
33.3.3
33.3.4
33.4
33.4.1
33.4.2
33.5
XXII Contents
Acknowledgements
References
Index |
any_adam_object | 1 |
any_adam_object_boolean | 1 |
author_GND | (DE-588)123388201 |
building | Verbundindex |
bvnumber | BV022414708 |
callnumber-first | Q - Science |
callnumber-label | QC20 |
callnumber-raw | QC20.7.D43 |
callnumber-search | QC20.7.D43 |
callnumber-sort | QC 220.7 D43 |
callnumber-subject | QC - Physics |
classification_rvk | UD 8220 UL 2000 |
ctrlnum | (OCoLC)71008305 (DE-599)BVBBV022414708 |
dewey-full | 541/.28 |
dewey-hundreds | 500 - Natural sciences and mathematics |
dewey-ones | 541 - Physical chemistry |
dewey-raw | 541/.28 |
dewey-search | 541/.28 |
dewey-sort | 3541 228 |
dewey-tens | 540 - Chemistry and allied sciences |
discipline | Chemie / Pharmazie Physik |
discipline_str_mv | Chemie / Pharmazie Physik |
format | Book |
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genre | (DE-588)4143413-4 Aufsatzsammlung gnd-content |
genre_facet | Aufsatzsammlung |
id | DE-604.BV022414708 |
illustrated | Illustrated |
index_date | 2024-07-02T17:23:29Z |
indexdate | 2024-07-20T08:11:39Z |
institution | BVB |
isbn | 9783540354222 3540354220 |
language | English |
oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-015623116 |
oclc_num | 71008305 |
open_access_boolean | |
owner | DE-355 DE-BY-UBR DE-703 DE-29T DE-384 DE-11 |
owner_facet | DE-355 DE-BY-UBR DE-703 DE-29T DE-384 DE-11 |
physical | XXXIV, 589 S. graph. Darst. |
publishDate | 2006 |
publishDateSearch | 2006 |
publishDateSort | 2006 |
publisher | Springer |
record_format | marc |
series | Lecture notes in physics |
series2 | Lecture notes in physics |
spelling | Time dependent density functional theory Miguel A. L. Marques ... Time-dependent density functional theory Berlin [u.a.] Springer 2006 XXXIV, 589 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Lecture notes in physics 706 Fonctionnelles densité Physique mathématique Mathematische Physik Density functionals Mathematical physics Dichtefunktionalformalismus (DE-588)4258514-4 gnd rswk-swf Zeitabhängige Methode (DE-588)4279451-1 gnd rswk-swf (DE-588)4143413-4 Aufsatzsammlung gnd-content Dichtefunktionalformalismus (DE-588)4258514-4 s Zeitabhängige Methode (DE-588)4279451-1 s DE-604 Marques, Miguel 1974- Sonstige (DE-588)123388201 oth Lecture notes in physics 706 (DE-604)BV000003166 706 Digitalisierung UB Regensburg application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015623116&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
spellingShingle | Time dependent density functional theory Lecture notes in physics Fonctionnelles densité Physique mathématique Mathematische Physik Density functionals Mathematical physics Dichtefunktionalformalismus (DE-588)4258514-4 gnd Zeitabhängige Methode (DE-588)4279451-1 gnd |
subject_GND | (DE-588)4258514-4 (DE-588)4279451-1 (DE-588)4143413-4 |
title | Time dependent density functional theory |
title_alt | Time-dependent density functional theory |
title_auth | Time dependent density functional theory |
title_exact_search | Time dependent density functional theory |
title_exact_search_txtP | Time dependent density functional theory |
title_full | Time dependent density functional theory Miguel A. L. Marques ... |
title_fullStr | Time dependent density functional theory Miguel A. L. Marques ... |
title_full_unstemmed | Time dependent density functional theory Miguel A. L. Marques ... |
title_short | Time dependent density functional theory |
title_sort | time dependent density functional theory |
topic | Fonctionnelles densité Physique mathématique Mathematische Physik Density functionals Mathematical physics Dichtefunktionalformalismus (DE-588)4258514-4 gnd Zeitabhängige Methode (DE-588)4279451-1 gnd |
topic_facet | Fonctionnelles densité Physique mathématique Mathematische Physik Density functionals Mathematical physics Dichtefunktionalformalismus Zeitabhängige Methode Aufsatzsammlung |
url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015623116&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
volume_link | (DE-604)BV000003166 |
work_keys_str_mv | AT marquesmiguel timedependentdensityfunctionaltheory |