Time-Dependent Density-Functional Theory: Concepts and Applications
Gespeichert in:
| Beteilige Person: | |
|---|---|
| Format: | Elektronisch E-Book |
| Sprache: | Englisch |
| Veröffentlicht: |
Oxford
OUP Oxford
2011
|
| Schriftenreihe: | Oxford graduate texts
|
| Schlagwörter: | |
| Links: | http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=422111 http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=422111 http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=422111 |
| Beschreibung: | 13.3 xc kernels from many-body theory Print version record |
| Umfang: | 1 online resource (541 pages) |
| ISBN: | 0191626910 9780191626913 |
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| 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 | |
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Datensatz im Suchindex
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| author | Ullrich, Carsten A. |
| author_facet | Ullrich, Carsten A. |
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| 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 |
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| dewey-search | 541/.28 541.28 |
| dewey-sort | 3541 228 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie |
| format | Electronic eBook |
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| id | DE-604.BV043031273 |
| illustrated | Not Illustrated |
| indexdate | 2024-12-20T17:26:05Z |
| institution | BVB |
| isbn | 0191626910 9780191626913 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-028455923 |
| oclc_num | 772844649 |
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| owner_facet | DE-1046 DE-1047 |
| physical | 1 online resource (541 pages) |
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| 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 |