Time-Dependent Density-Functional Theory: Concepts and Applications
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Oxford
OUP Oxford
2011
|
| Schriftenreihe: | Oxford graduate texts
|
| Schlagworte: | |
| Online-Zugang: | FAW01 FAW02 Volltext |
| Beschreibung: | 13.3 xc kernels from many-body theory Print version record |
| Beschreibung: | 1 online resource (541 pages) |
| ISBN: | 0191626910 9780191626913 |
Internformat
MARC
| LEADER | 00000nmm a2200000zc 4500 | ||
|---|---|---|---|
| 001 | BV043031273 | ||
| 003 | DE-604 | ||
| 005 | 00000000000000.0 | ||
| 007 | cr|uuu---uuuuu | ||
| 008 | 151120s2011 |||| o||u| ||||||eng d | ||
| 020 | |a 0191626910 |c electronic bk. |9 0-19-162691-0 | ||
| 020 | |a 9780191626913 |c electronic bk. |9 978-0-19-162691-3 | ||
| 035 | |a (OCoLC)772844649 | ||
| 035 | |a (DE-599)BVBBV043031273 | ||
| 040 | |a DE-604 |b ger |e rda | ||
| 041 | 0 | |a eng | |
| 049 | |a DE-1046 |a DE-1047 | ||
| 082 | 0 | |a 541/.28 | |
| 082 | 0 | |a 541.28 | |
| 100 | 1 | |a Ullrich, Carsten A. |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a Time-Dependent Density-Functional Theory |b Concepts and Applications |
| 264 | 1 | |a Oxford |b OUP Oxford |c 2011 | |
| 300 | |a 1 online resource (541 pages) | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b c |2 rdamedia | ||
| 338 | |b cr |2 rdacarrier | ||
| 490 | 0 | |a Oxford graduate texts | |
| 500 | |a 13.3 xc kernels from many-body theory | ||
| 500 | |a Print version record | ||
| 505 | 8 | |a Cover; Contents; List of abbreviations; 1 Introduction; 1.1 A survey of time-dependent phenomena; 1.2 Preview of and guide to this book; 2 Review of ground-state density-functional theory; 2.1 The formal framework of DFT; 2.2 Exact properties; 2.3 Approximate functionals; PART I: THE BASIC FORMALISM OF TDDFT; 3 Fundamental existence theorems; 3.1 Time-dependent many-body systems; 3.2 The Runge-Gross theorem; 3.3 The van Leeuwen theorem; 4 The time-dependent Kohn-Sham scheme; 4.1 The time-dependent Kohn-Sham equation; 4.2 Spin-dependent systems; 4.3 The adiabatic approximation | |
| 505 | 8 | |a 4.4 The meaning of self-consistency in DFT and TDDFT4.5 Numerical time propagation; 5 Time-dependent observables; 5.1 Explicit density functionals; 5.2 Implicit density functionals; 5.3 The time-dependent energy; 6 Properties of the time-dependent xc potential; 6.1 What is the universal xc functional?; 6.2 Some exact conditions; 6.3 Galilean invariance and the harmonic potential theorem; 6.4 Memory and causality; 6.5 Initial-state dependence; 6.6 Time-dependent variational principles; 6.7 Discontinuity upon change of particle number; PART II: LINEAR RESPONSE AND EXCITATION ENERGIES. | |
| 505 | 8 | |a 7 The formal framework of linear-response TDDFT7.1 General linear-response theory; 7.2 Spectroscopic observables; 7.3 Linear density response in TDDFT; 7.4 Warm-up exercise: TDDFT for two-level systems; 7.5 Calculation of excitation energies: the Casida equation; 7.6 The Tamm-Dancoff approximation and other simplifications; 7.7 Excitation energies with time-dependent Hartree-Fock theory; 8 The frequency-dependent xc kernel; 8.1 Exact properties; 8.2 Approximations; 8.3 The xc kernels of the homogeneous electron liquid; 9 Applications to atomic and molecular systems | |
| 505 | 8 | |a 9.1 Excitation energies of small systems: basic trends and features9.2 Molecular excited-state properties with TDDFT: an overview; 9.3 Double excitations; 9.4 Charge-transfer excitations; 9.5 The Sternheimer equation; 9.6 Optical spectra via time propagation schemes; PART III: FURTHER DEVELOPMENTS; 10 Time-dependent current-DFT; 10.1 The adiabatic approximation and beyond; 10.2 The failure of nonadiabatic local approximations in TDDFT; 10.3 The formal framework of TDCDFT; 10.4 The VK functional; 10.5 Applications of TDCDFT in the linear-response regime | |
| 505 | 8 | |a 10.6 Memory effects: elasticity and dissipation11 The time-dependent optimized effective potential; 11.1 The static OEP approach for orbital functionals; 11.2 The TDOEP scheme; 11.3 TDOEP in the linear regime; 12 Extended systems; 12.1 Electronic structure and excitations of periodic solids; 12.2 Spectroscopy of density fluctuations: plasmons; 12.3 Optical absorption and excitons; 12.4 TDCDFT in periodic systems; 13 TDDFT and many-body theory; 13.1 Perturbation theory along the adiabatic connection; 13.2 Nonequilibrium Green's functions and the Keldysh action | |
| 505 | 8 | |a Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost. This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature. The book begins with a s | |
| 650 | 4 | |a Physics | |
| 650 | 4 | |a Chemistry | |
| 650 | 4 | |a Science | |
| 650 | 7 | |a SCIENCE / Chemistry / Physical & Theoretical |2 bisacsh | |
| 650 | 7 | |a Density functionals |2 fast | |
| 650 | 7 | |a Mathematical physics |2 fast | |
| 650 | 4 | |a Chemie | |
| 650 | 4 | |a Mathematische Physik | |
| 650 | 4 | |a Naturwissenschaft | |
| 650 | 4 | |a Density functionals | |
| 650 | 4 | |a Mathematical physics | |
| 650 | 0 | 7 | |a Vielteilchentheorie |0 (DE-588)4331960-9 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Dichtefunktionalformalismus |0 (DE-588)4258514-4 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Dichte |g Stochastik |0 (DE-588)4139581-5 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Zeitabhängige Methode |0 (DE-588)4279451-1 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Statistische Physik |0 (DE-588)4057000-9 |2 gnd |9 rswk-swf |
| 689 | 0 | 0 | |a Statistische Physik |0 (DE-588)4057000-9 |D s |
| 689 | 0 | 1 | |a Vielteilchentheorie |0 (DE-588)4331960-9 |D s |
| 689 | 0 | 2 | |a Dichte |g Stochastik |0 (DE-588)4139581-5 |D s |
| 689 | 0 | |8 1\p |5 DE-604 | |
| 689 | 1 | 0 | |a Dichtefunktionalformalismus |0 (DE-588)4258514-4 |D s |
| 689 | 1 | 1 | |a Zeitabhängige Methode |0 (DE-588)4279451-1 |D s |
| 689 | 1 | |8 2\p |5 DE-604 | |
| 776 | 0 | 8 | |i Erscheint auch als |n Druck-Ausgabe |a Ullrich, Carsten A |t . Time-Dependent Density-Functional Theory : Concepts and Applications |
| 856 | 4 | 0 | |u http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=422111 |x Aggregator |3 Volltext |
| 912 | |a ZDB-4-EBA | ||
| 999 | |a oai:aleph.bib-bvb.de:BVB01-028455923 | ||
| 883 | 1 | |8 1\p |a cgwrk |d 20201028 |q DE-101 |u https://d-nb.info/provenance/plan#cgwrk | |
| 883 | 1 | |8 2\p |a cgwrk |d 20201028 |q DE-101 |u https://d-nb.info/provenance/plan#cgwrk | |
| 966 | e | |u http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=422111 |l FAW01 |p ZDB-4-EBA |q FAW_PDA_EBA |x Aggregator |3 Volltext | |
| 966 | e | |u http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=422111 |l FAW02 |p ZDB-4-EBA |q FAW_PDA_EBA |x Aggregator |3 Volltext | |
Datensatz im Suchindex
| _version_ | 1804175387662483456 |
|---|---|
| any_adam_object | |
| author | Ullrich, Carsten A. |
| author_facet | Ullrich, Carsten A. |
| author_role | aut |
| author_sort | Ullrich, Carsten A. |
| author_variant | c a u ca cau |
| building | Verbundindex |
| bvnumber | BV043031273 |
| collection | ZDB-4-EBA |
| contents | Cover; Contents; List of abbreviations; 1 Introduction; 1.1 A survey of time-dependent phenomena; 1.2 Preview of and guide to this book; 2 Review of ground-state density-functional theory; 2.1 The formal framework of DFT; 2.2 Exact properties; 2.3 Approximate functionals; PART I: THE BASIC FORMALISM OF TDDFT; 3 Fundamental existence theorems; 3.1 Time-dependent many-body systems; 3.2 The Runge-Gross theorem; 3.3 The van Leeuwen theorem; 4 The time-dependent Kohn-Sham scheme; 4.1 The time-dependent Kohn-Sham equation; 4.2 Spin-dependent systems; 4.3 The adiabatic approximation 4.4 The meaning of self-consistency in DFT and TDDFT4.5 Numerical time propagation; 5 Time-dependent observables; 5.1 Explicit density functionals; 5.2 Implicit density functionals; 5.3 The time-dependent energy; 6 Properties of the time-dependent xc potential; 6.1 What is the universal xc functional?; 6.2 Some exact conditions; 6.3 Galilean invariance and the harmonic potential theorem; 6.4 Memory and causality; 6.5 Initial-state dependence; 6.6 Time-dependent variational principles; 6.7 Discontinuity upon change of particle number; PART II: LINEAR RESPONSE AND EXCITATION ENERGIES. 7 The formal framework of linear-response TDDFT7.1 General linear-response theory; 7.2 Spectroscopic observables; 7.3 Linear density response in TDDFT; 7.4 Warm-up exercise: TDDFT for two-level systems; 7.5 Calculation of excitation energies: the Casida equation; 7.6 The Tamm-Dancoff approximation and other simplifications; 7.7 Excitation energies with time-dependent Hartree-Fock theory; 8 The frequency-dependent xc kernel; 8.1 Exact properties; 8.2 Approximations; 8.3 The xc kernels of the homogeneous electron liquid; 9 Applications to atomic and molecular systems 9.1 Excitation energies of small systems: basic trends and features9.2 Molecular excited-state properties with TDDFT: an overview; 9.3 Double excitations; 9.4 Charge-transfer excitations; 9.5 The Sternheimer equation; 9.6 Optical spectra via time propagation schemes; PART III: FURTHER DEVELOPMENTS; 10 Time-dependent current-DFT; 10.1 The adiabatic approximation and beyond; 10.2 The failure of nonadiabatic local approximations in TDDFT; 10.3 The formal framework of TDCDFT; 10.4 The VK functional; 10.5 Applications of TDCDFT in the linear-response regime 10.6 Memory effects: elasticity and dissipation11 The time-dependent optimized effective potential; 11.1 The static OEP approach for orbital functionals; 11.2 The TDOEP scheme; 11.3 TDOEP in the linear regime; 12 Extended systems; 12.1 Electronic structure and excitations of periodic solids; 12.2 Spectroscopy of density fluctuations: plasmons; 12.3 Optical absorption and excitons; 12.4 TDCDFT in periodic systems; 13 TDDFT and many-body theory; 13.1 Perturbation theory along the adiabatic connection; 13.2 Nonequilibrium Green's functions and the Keldysh action Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost. This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature. The book begins with a s |
| ctrlnum | (OCoLC)772844649 (DE-599)BVBBV043031273 |
| dewey-full | 541/.28 541.28 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 541 - Physical chemistry |
| dewey-raw | 541/.28 541.28 |
| dewey-search | 541/.28 541.28 |
| dewey-sort | 3541 228 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie |
| format | Electronic eBook |
| fullrecord | <?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>06468nmm a2200757zc 4500</leader><controlfield tag="001">BV043031273</controlfield><controlfield tag="003">DE-604</controlfield><controlfield tag="005">00000000000000.0</controlfield><controlfield tag="007">cr|uuu---uuuuu</controlfield><controlfield tag="008">151120s2011 |||| o||u| ||||||eng d</controlfield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">0191626910</subfield><subfield code="c">electronic bk.</subfield><subfield code="9">0-19-162691-0</subfield></datafield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">9780191626913</subfield><subfield code="c">electronic bk.</subfield><subfield code="9">978-0-19-162691-3</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(OCoLC)772844649</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)BVBBV043031273</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-604</subfield><subfield code="b">ger</subfield><subfield code="e">rda</subfield></datafield><datafield tag="041" ind1="0" ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="049" ind1=" " ind2=" "><subfield code="a">DE-1046</subfield><subfield code="a">DE-1047</subfield></datafield><datafield tag="082" ind1="0" ind2=" "><subfield code="a">541/.28</subfield></datafield><datafield tag="082" ind1="0" ind2=" "><subfield code="a">541.28</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Ullrich, Carsten A.</subfield><subfield code="e">Verfasser</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Time-Dependent Density-Functional Theory</subfield><subfield code="b">Concepts and Applications</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="a">Oxford</subfield><subfield code="b">OUP Oxford</subfield><subfield code="c">2011</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">1 online resource (541 pages)</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="490" ind1="0" ind2=" "><subfield code="a">Oxford graduate texts</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">13.3 xc kernels from many-body theory</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">Print version record</subfield></datafield><datafield tag="505" ind1="8" ind2=" "><subfield code="a">Cover; Contents; List of abbreviations; 1 Introduction; 1.1 A survey of time-dependent phenomena; 1.2 Preview of and guide to this book; 2 Review of ground-state density-functional theory; 2.1 The formal framework of DFT; 2.2 Exact properties; 2.3 Approximate functionals; PART I: THE BASIC FORMALISM OF TDDFT; 3 Fundamental existence theorems; 3.1 Time-dependent many-body systems; 3.2 The Runge-Gross theorem; 3.3 The van Leeuwen theorem; 4 The time-dependent Kohn-Sham scheme; 4.1 The time-dependent Kohn-Sham equation; 4.2 Spin-dependent systems; 4.3 The adiabatic approximation</subfield></datafield><datafield tag="505" ind1="8" ind2=" "><subfield code="a">4.4 The meaning of self-consistency in DFT and TDDFT4.5 Numerical time propagation; 5 Time-dependent observables; 5.1 Explicit density functionals; 5.2 Implicit density functionals; 5.3 The time-dependent energy; 6 Properties of the time-dependent xc potential; 6.1 What is the universal xc functional?; 6.2 Some exact conditions; 6.3 Galilean invariance and the harmonic potential theorem; 6.4 Memory and causality; 6.5 Initial-state dependence; 6.6 Time-dependent variational principles; 6.7 Discontinuity upon change of particle number; PART II: LINEAR RESPONSE AND EXCITATION ENERGIES.</subfield></datafield><datafield tag="505" ind1="8" ind2=" "><subfield code="a">7 The formal framework of linear-response TDDFT7.1 General linear-response theory; 7.2 Spectroscopic observables; 7.3 Linear density response in TDDFT; 7.4 Warm-up exercise: TDDFT for two-level systems; 7.5 Calculation of excitation energies: the Casida equation; 7.6 The Tamm-Dancoff approximation and other simplifications; 7.7 Excitation energies with time-dependent Hartree-Fock theory; 8 The frequency-dependent xc kernel; 8.1 Exact properties; 8.2 Approximations; 8.3 The xc kernels of the homogeneous electron liquid; 9 Applications to atomic and molecular systems</subfield></datafield><datafield tag="505" ind1="8" ind2=" "><subfield code="a">9.1 Excitation energies of small systems: basic trends and features9.2 Molecular excited-state properties with TDDFT: an overview; 9.3 Double excitations; 9.4 Charge-transfer excitations; 9.5 The Sternheimer equation; 9.6 Optical spectra via time propagation schemes; PART III: FURTHER DEVELOPMENTS; 10 Time-dependent current-DFT; 10.1 The adiabatic approximation and beyond; 10.2 The failure of nonadiabatic local approximations in TDDFT; 10.3 The formal framework of TDCDFT; 10.4 The VK functional; 10.5 Applications of TDCDFT in the linear-response regime</subfield></datafield><datafield tag="505" ind1="8" ind2=" "><subfield code="a">10.6 Memory effects: elasticity and dissipation11 The time-dependent optimized effective potential; 11.1 The static OEP approach for orbital functionals; 11.2 The TDOEP scheme; 11.3 TDOEP in the linear regime; 12 Extended systems; 12.1 Electronic structure and excitations of periodic solids; 12.2 Spectroscopy of density fluctuations: plasmons; 12.3 Optical absorption and excitons; 12.4 TDCDFT in periodic systems; 13 TDDFT and many-body theory; 13.1 Perturbation theory along the adiabatic connection; 13.2 Nonequilibrium Green's functions and the Keldysh action</subfield></datafield><datafield tag="505" ind1="8" ind2=" "><subfield code="a">Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost. This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature. The book begins with a s</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Physics</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Chemistry</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Science</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">SCIENCE / Chemistry / Physical & Theoretical</subfield><subfield code="2">bisacsh</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Density functionals</subfield><subfield code="2">fast</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Mathematical physics</subfield><subfield code="2">fast</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Chemie</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Mathematische Physik</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Naturwissenschaft</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Density functionals</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Mathematical physics</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Vielteilchentheorie</subfield><subfield code="0">(DE-588)4331960-9</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Dichtefunktionalformalismus</subfield><subfield code="0">(DE-588)4258514-4</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Dichte</subfield><subfield code="g">Stochastik</subfield><subfield code="0">(DE-588)4139581-5</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Zeitabhängige Methode</subfield><subfield code="0">(DE-588)4279451-1</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Statistische Physik</subfield><subfield code="0">(DE-588)4057000-9</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="689" ind1="0" ind2="0"><subfield code="a">Statistische Physik</subfield><subfield code="0">(DE-588)4057000-9</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2="1"><subfield code="a">Vielteilchentheorie</subfield><subfield code="0">(DE-588)4331960-9</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2="2"><subfield code="a">Dichte</subfield><subfield code="g">Stochastik</subfield><subfield code="0">(DE-588)4139581-5</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2=" "><subfield code="8">1\p</subfield><subfield code="5">DE-604</subfield></datafield><datafield tag="689" ind1="1" ind2="0"><subfield code="a">Dichtefunktionalformalismus</subfield><subfield code="0">(DE-588)4258514-4</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="1" ind2="1"><subfield code="a">Zeitabhängige Methode</subfield><subfield code="0">(DE-588)4279451-1</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="1" ind2=" "><subfield code="8">2\p</subfield><subfield code="5">DE-604</subfield></datafield><datafield tag="776" ind1="0" ind2="8"><subfield code="i">Erscheint auch als</subfield><subfield code="n">Druck-Ausgabe</subfield><subfield code="a">Ullrich, Carsten A</subfield><subfield code="t">. Time-Dependent Density-Functional Theory : Concepts and Applications</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=422111</subfield><subfield code="x">Aggregator</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">ZDB-4-EBA</subfield></datafield><datafield tag="999" ind1=" " ind2=" "><subfield code="a">oai:aleph.bib-bvb.de:BVB01-028455923</subfield></datafield><datafield tag="883" ind1="1" ind2=" "><subfield code="8">1\p</subfield><subfield code="a">cgwrk</subfield><subfield code="d">20201028</subfield><subfield code="q">DE-101</subfield><subfield code="u">https://d-nb.info/provenance/plan#cgwrk</subfield></datafield><datafield tag="883" ind1="1" ind2=" "><subfield code="8">2\p</subfield><subfield code="a">cgwrk</subfield><subfield code="d">20201028</subfield><subfield code="q">DE-101</subfield><subfield code="u">https://d-nb.info/provenance/plan#cgwrk</subfield></datafield><datafield tag="966" ind1="e" ind2=" "><subfield code="u">http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=422111</subfield><subfield code="l">FAW01</subfield><subfield code="p">ZDB-4-EBA</subfield><subfield code="q">FAW_PDA_EBA</subfield><subfield code="x">Aggregator</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="966" ind1="e" ind2=" "><subfield code="u">http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=422111</subfield><subfield code="l">FAW02</subfield><subfield code="p">ZDB-4-EBA</subfield><subfield code="q">FAW_PDA_EBA</subfield><subfield code="x">Aggregator</subfield><subfield code="3">Volltext</subfield></datafield></record></collection> |
| id | DE-604.BV043031273 |
| illustrated | Not Illustrated |
| indexdate | 2024-07-10T07:15:29Z |
| institution | BVB |
| isbn | 0191626910 9780191626913 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-028455923 |
| oclc_num | 772844649 |
| open_access_boolean | |
| owner | DE-1046 DE-1047 |
| owner_facet | DE-1046 DE-1047 |
| physical | 1 online resource (541 pages) |
| psigel | ZDB-4-EBA ZDB-4-EBA FAW_PDA_EBA |
| publishDate | 2011 |
| publishDateSearch | 2011 |
| publishDateSort | 2011 |
| publisher | OUP Oxford |
| record_format | marc |
| series2 | Oxford graduate texts |
| spelling | Ullrich, Carsten A. Verfasser aut Time-Dependent Density-Functional Theory Concepts and Applications Oxford OUP Oxford 2011 1 online resource (541 pages) txt rdacontent c rdamedia cr rdacarrier Oxford graduate texts 13.3 xc kernels from many-body theory Print version record Cover; Contents; List of abbreviations; 1 Introduction; 1.1 A survey of time-dependent phenomena; 1.2 Preview of and guide to this book; 2 Review of ground-state density-functional theory; 2.1 The formal framework of DFT; 2.2 Exact properties; 2.3 Approximate functionals; PART I: THE BASIC FORMALISM OF TDDFT; 3 Fundamental existence theorems; 3.1 Time-dependent many-body systems; 3.2 The Runge-Gross theorem; 3.3 The van Leeuwen theorem; 4 The time-dependent Kohn-Sham scheme; 4.1 The time-dependent Kohn-Sham equation; 4.2 Spin-dependent systems; 4.3 The adiabatic approximation 4.4 The meaning of self-consistency in DFT and TDDFT4.5 Numerical time propagation; 5 Time-dependent observables; 5.1 Explicit density functionals; 5.2 Implicit density functionals; 5.3 The time-dependent energy; 6 Properties of the time-dependent xc potential; 6.1 What is the universal xc functional?; 6.2 Some exact conditions; 6.3 Galilean invariance and the harmonic potential theorem; 6.4 Memory and causality; 6.5 Initial-state dependence; 6.6 Time-dependent variational principles; 6.7 Discontinuity upon change of particle number; PART II: LINEAR RESPONSE AND EXCITATION ENERGIES. 7 The formal framework of linear-response TDDFT7.1 General linear-response theory; 7.2 Spectroscopic observables; 7.3 Linear density response in TDDFT; 7.4 Warm-up exercise: TDDFT for two-level systems; 7.5 Calculation of excitation energies: the Casida equation; 7.6 The Tamm-Dancoff approximation and other simplifications; 7.7 Excitation energies with time-dependent Hartree-Fock theory; 8 The frequency-dependent xc kernel; 8.1 Exact properties; 8.2 Approximations; 8.3 The xc kernels of the homogeneous electron liquid; 9 Applications to atomic and molecular systems 9.1 Excitation energies of small systems: basic trends and features9.2 Molecular excited-state properties with TDDFT: an overview; 9.3 Double excitations; 9.4 Charge-transfer excitations; 9.5 The Sternheimer equation; 9.6 Optical spectra via time propagation schemes; PART III: FURTHER DEVELOPMENTS; 10 Time-dependent current-DFT; 10.1 The adiabatic approximation and beyond; 10.2 The failure of nonadiabatic local approximations in TDDFT; 10.3 The formal framework of TDCDFT; 10.4 The VK functional; 10.5 Applications of TDCDFT in the linear-response regime 10.6 Memory effects: elasticity and dissipation11 The time-dependent optimized effective potential; 11.1 The static OEP approach for orbital functionals; 11.2 The TDOEP scheme; 11.3 TDOEP in the linear regime; 12 Extended systems; 12.1 Electronic structure and excitations of periodic solids; 12.2 Spectroscopy of density fluctuations: plasmons; 12.3 Optical absorption and excitons; 12.4 TDCDFT in periodic systems; 13 TDDFT and many-body theory; 13.1 Perturbation theory along the adiabatic connection; 13.2 Nonequilibrium Green's functions and the Keldysh action Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost. This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature. The book begins with a s Physics Chemistry Science SCIENCE / Chemistry / Physical & Theoretical bisacsh Density functionals fast Mathematical physics fast Chemie Mathematische Physik Naturwissenschaft Density functionals Mathematical physics Vielteilchentheorie (DE-588)4331960-9 gnd rswk-swf Dichtefunktionalformalismus (DE-588)4258514-4 gnd rswk-swf Dichte Stochastik (DE-588)4139581-5 gnd rswk-swf Zeitabhängige Methode (DE-588)4279451-1 gnd rswk-swf Statistische Physik (DE-588)4057000-9 gnd rswk-swf Statistische Physik (DE-588)4057000-9 s Vielteilchentheorie (DE-588)4331960-9 s Dichte Stochastik (DE-588)4139581-5 s 1\p DE-604 Dichtefunktionalformalismus (DE-588)4258514-4 s Zeitabhängige Methode (DE-588)4279451-1 s 2\p DE-604 Erscheint auch als Druck-Ausgabe Ullrich, Carsten A . Time-Dependent Density-Functional Theory : Concepts and Applications http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=422111 Aggregator Volltext 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 2\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
| spellingShingle | Ullrich, Carsten A. Time-Dependent Density-Functional Theory Concepts and Applications Cover; Contents; List of abbreviations; 1 Introduction; 1.1 A survey of time-dependent phenomena; 1.2 Preview of and guide to this book; 2 Review of ground-state density-functional theory; 2.1 The formal framework of DFT; 2.2 Exact properties; 2.3 Approximate functionals; PART I: THE BASIC FORMALISM OF TDDFT; 3 Fundamental existence theorems; 3.1 Time-dependent many-body systems; 3.2 The Runge-Gross theorem; 3.3 The van Leeuwen theorem; 4 The time-dependent Kohn-Sham scheme; 4.1 The time-dependent Kohn-Sham equation; 4.2 Spin-dependent systems; 4.3 The adiabatic approximation 4.4 The meaning of self-consistency in DFT and TDDFT4.5 Numerical time propagation; 5 Time-dependent observables; 5.1 Explicit density functionals; 5.2 Implicit density functionals; 5.3 The time-dependent energy; 6 Properties of the time-dependent xc potential; 6.1 What is the universal xc functional?; 6.2 Some exact conditions; 6.3 Galilean invariance and the harmonic potential theorem; 6.4 Memory and causality; 6.5 Initial-state dependence; 6.6 Time-dependent variational principles; 6.7 Discontinuity upon change of particle number; PART II: LINEAR RESPONSE AND EXCITATION ENERGIES. 7 The formal framework of linear-response TDDFT7.1 General linear-response theory; 7.2 Spectroscopic observables; 7.3 Linear density response in TDDFT; 7.4 Warm-up exercise: TDDFT for two-level systems; 7.5 Calculation of excitation energies: the Casida equation; 7.6 The Tamm-Dancoff approximation and other simplifications; 7.7 Excitation energies with time-dependent Hartree-Fock theory; 8 The frequency-dependent xc kernel; 8.1 Exact properties; 8.2 Approximations; 8.3 The xc kernels of the homogeneous electron liquid; 9 Applications to atomic and molecular systems 9.1 Excitation energies of small systems: basic trends and features9.2 Molecular excited-state properties with TDDFT: an overview; 9.3 Double excitations; 9.4 Charge-transfer excitations; 9.5 The Sternheimer equation; 9.6 Optical spectra via time propagation schemes; PART III: FURTHER DEVELOPMENTS; 10 Time-dependent current-DFT; 10.1 The adiabatic approximation and beyond; 10.2 The failure of nonadiabatic local approximations in TDDFT; 10.3 The formal framework of TDCDFT; 10.4 The VK functional; 10.5 Applications of TDCDFT in the linear-response regime 10.6 Memory effects: elasticity and dissipation11 The time-dependent optimized effective potential; 11.1 The static OEP approach for orbital functionals; 11.2 The TDOEP scheme; 11.3 TDOEP in the linear regime; 12 Extended systems; 12.1 Electronic structure and excitations of periodic solids; 12.2 Spectroscopy of density fluctuations: plasmons; 12.3 Optical absorption and excitons; 12.4 TDCDFT in periodic systems; 13 TDDFT and many-body theory; 13.1 Perturbation theory along the adiabatic connection; 13.2 Nonequilibrium Green's functions and the Keldysh action Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost. This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature. The book begins with a s Physics Chemistry Science SCIENCE / Chemistry / Physical & Theoretical bisacsh Density functionals fast Mathematical physics fast Chemie Mathematische Physik Naturwissenschaft Density functionals Mathematical physics Vielteilchentheorie (DE-588)4331960-9 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd Dichte Stochastik (DE-588)4139581-5 gnd Zeitabhängige Methode (DE-588)4279451-1 gnd Statistische Physik (DE-588)4057000-9 gnd |
| subject_GND | (DE-588)4331960-9 (DE-588)4258514-4 (DE-588)4139581-5 (DE-588)4279451-1 (DE-588)4057000-9 |
| title | Time-Dependent Density-Functional Theory Concepts and Applications |
| title_auth | Time-Dependent Density-Functional Theory Concepts and Applications |
| title_exact_search | Time-Dependent Density-Functional Theory Concepts and Applications |
| title_full | Time-Dependent Density-Functional Theory Concepts and Applications |
| title_fullStr | Time-Dependent Density-Functional Theory Concepts and Applications |
| title_full_unstemmed | Time-Dependent Density-Functional Theory Concepts and Applications |
| title_short | Time-Dependent Density-Functional Theory |
| title_sort | time dependent density functional theory concepts and applications |
| title_sub | Concepts and Applications |
| topic | Physics Chemistry Science SCIENCE / Chemistry / Physical & Theoretical bisacsh Density functionals fast Mathematical physics fast Chemie Mathematische Physik Naturwissenschaft Density functionals Mathematical physics Vielteilchentheorie (DE-588)4331960-9 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd Dichte Stochastik (DE-588)4139581-5 gnd Zeitabhängige Methode (DE-588)4279451-1 gnd Statistische Physik (DE-588)4057000-9 gnd |
| topic_facet | Physics Chemistry Science SCIENCE / Chemistry / Physical & Theoretical Density functionals Mathematical physics Chemie Mathematische Physik Naturwissenschaft Vielteilchentheorie Dichtefunktionalformalismus Dichte Stochastik Zeitabhängige Methode Statistische Physik |
| url | http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=422111 |
| work_keys_str_mv | AT ullrichcarstena timedependentdensityfunctionaltheoryconceptsandapplications |