PHY-892 Problème À N-Corps (Notes De Cours)
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Abstract The linear response function, which describes the change in the electron density induced by a change in the external potential, is the basis for a broad variety of applications. Three of these are addressed in the present thesis. In the first part, optical spectra of metallic surfaces are investigated. Quasiparticle energies, i.e., energies required to add or remove an electron from a system, are evaluated for selected metals in the second part. The final part of this thesis is devoted to an improved description of the ground-state electron correlation energy. In the first part, the linear response function is used to evaluate optical properties of metallic surfaces. In recent years, reflectance difference (RD) spectroscopy has provided a sensitive experimental method to detect changes in the surface structure and morphology. The interpretation of the resulting spectra, which are linked to the anisotropy of the surface dielectric tensor, however, is often difficult. In the present thesis, we simulate RD spectra for the bare, as well as oxygen and carbon monoxide covered, Cu(110) surface, and assign features in these spectra to the corresponding optical transitions. A good qualitative agreement between our RD spectra and the experimental data is found. Density functional theory (DFT) gives only access to the ground state energy. Quasi- particle energies should, however, be addressed within many body perturbation theory. In the second part of this thesis, we investigate quasiparticle energies for the transition metals Cu, Ag, Fe, and Ni using the Green’s function based GW approximation, where the screened Coulomb interaction W is linked to the linear response function. -
1 Response Functions in TDDFT: Concepts and Implementation
CORE Metadata, citation and similar papers at core.ac.uk Provided by Digital.CSIC 1 Response functions in TDDFT: concepts and implementation David A. Strubbe, Lauri Lehtovaara, Angel Rubio, Miguel A. L. Marques, and Steven G. Louie David A. Strubbe Department of Physics, University of California, 366 LeConte Hall MC 7300, Berkeley, CA 94720-7300, USA and Materials Sciences Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720, USA [email protected] Lauri Lehtovaara Laboratoire de Physique de la Mati`ere Condens´ee et Nanostructures, Univer- sit´eClaude Bernard Lyon 1 et CNRS, 43 boulevard du 11 novembre 1918, 69622 Villeurbanne Cedex, France [email protected] Angel Rubio Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Dpto. F´ısica de Materiales, Universidad del Pa´ıs Vasco, Centro de F´ısica de Materiales CSIC-UPV/EHU-MPC and DIPC, Av. Tolosa 72, E-20018 San Sebasti´an, Spain and Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin D-14195, Germany [email protected] Miguel A. L. Marques Laboratoire de Physique de la Mati`ere Condens´ee et Nanostructures, Univer- sit´eClaude Bernard Lyon 1 et CNRS, 43 boulevard du 11 novembre 1918, 69622 Villeurbanne Cedex, France [email protected] Steven G. Louie Department of Physics, University of California, 366 LeConte Hall MC 7300, Berkeley, CA 94720-7300, USA and Materials Sciences Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720, USA [email protected] Many physical properties of interest about solids and molecules can be considered as the reaction of the system to an external perturbation, and can be expressed in terms of response functions, in time or frequency and in real or reciprocal space. -
Quantum Systems: Introduction • to Further Apply Linear Response Theory to Spectroscopic Problems We Need to Extend the Formalism to Quantum Systems
University of Washington Department of Chemistry Chemistry 553 Spring Quarter 2010 Lecture 21: Survey of Quantum Statistics 05/17/10 J.L. McHale “Molecular Spectroscopy” Prentiss-Hall, 1999. McQuarrie: Ch. 21-8 R. Kubo “The Fluctuation-Dissipation Theorem” Rep. Prog. Phys. 29, 255 1966. R. Kubo, Statistical Mechanical Theory of Irreversible Processes I. J. Phys. Soc. Jpn. 12(6), 570 1957. A. Summary of Linear Response Theory • In the last few lectures we established several key relationships. This includes the displacement of a property B of a system from equilibrium by the application of a weak field t ∆=B tBtB − = dsFstsφ − (21.1) () () 0 ∫ ()BA ( ) −∞ where the linear response or after-effect function is 1 φ tdXfBtA===−,0 BtA ,0 BtA 0 (21.2) BA ()∫ 0 {} () ( ) {}() ( ) () ( ) kTB • If the field is time dependent i.e. Ft( ) = Fω cosω tthen t ⎡ ∞ ⎤ ∆=B tdsFstsFeeφ −=Re itωωτ− i φττ d ()∫∫ ()BA ( )ω ⎢ BA ( ) ⎥ −∞ ⎣ 0 ⎦ (21.3) ⎡⎤itω ′′′ ==+FeωωRe⎣⎦χωBA () F() χω () cos ωχω t () sin ω t • In equation (21.3) χ ()ωχωχω=−′( ) i ′′ ( ) is the one-sided Fourier transform of the response function and is called the complex susceptibility. The real part is related to the cycle-averaged reversible work done by the field on the system Uω and the imaginary part is related to the dissipation of energy from the field by the system Dω . FF22ω U=⋅ωωχ′′′()ωχω and D = () (21.4) ωω22BA BA • A fundamental relationship between the imaginary part of the susceptibility and the correlation function is the fluctuation-dissipation theorem: ω ∞ χ′′ ωω= dt A0cos B t t (21.5) BA () ∫ () () kT 0 • Finally, as a result of the causality of the linear response function (φBA ()t = 0 if t<0) the real and imaginary parts of the complex susceptibility are related by the Kramers-Kronig relations: 2 +∞ yyχ′′ ( ) χω′()=℘ dy πω∫ y22− 0 (21.6) 2ω +∞ χ′()y χω′′ =− ℘ dy () ∫ 22 πω0 y − • The physical meaning of the real and imaginary parts of the complex susceptibility can be given further meaning by way of example. -
Capacitance Contents
Capacitance Contents 1 Capacitance 1 1.1 Capacitors ............................................... 1 1.1.1 Voltage-dependent capacitors ................................. 2 1.1.2 Frequency-dependent capacitors ............................... 2 1.2 Capacitance matrix .......................................... 3 1.3 Self-capacitance ............................................ 4 1.4 Stray capacitance ........................................... 4 1.5 Capacitance of simple systems .................................... 4 1.6 Capacitance of nanoscale systems ................................... 4 1.6.1 Single-electron devices .................................... 5 1.6.2 Few-electron devices ..................................... 5 1.7 See also ................................................ 6 1.8 References ............................................... 6 1.9 Further reading ............................................ 7 2 Dielectric 8 2.1 Terminology .............................................. 8 2.2 Electric susceptibility ......................................... 8 2.2.1 Dispersion and causality ................................... 9 2.3 Dielectric polarization ......................................... 9 2.3.1 Basic atomic model ...................................... 9 2.3.2 Dipolar polarization ...................................... 10 2.3.3 Ionic polarization ....................................... 10 2.4 Dielectric dispersion .......................................... 10 2.5 Dielectric relaxation ......................................... -
Response Functions of Correlated Systems in the Linear Regime and Beyond
Response functions of correlated systems in the linear regime and beyond Dissertation der Mathematisch-Naturwissenschaftlichen Fakultät der Eberhard Karls Universität Tübingen zur Erlangung des Grades eines Doktors der Naturwissenschaften (Dr. rer. nat.) vorgelegt von M.Sc. Agnese Tagliavini aus Ferrara, Italien Tübingen, 2018 Gedruckt mit Genehmigung der Mathematisch-Naturwissenschaftlichen Fakultät der Eber- hard Karls Universität Tübingen. Tag der mündlichen Qualifikation: 9 November 2018 Dekan: Prof. Dr. Wolfgang Rosenstiel 1. Berichterstatter: Prof. Dr. Sabine Andergassen 2. Berichterstatter: Prof. Dr. Alessandro Toschi Abstract The technological progress in material science has paved the way to engineer new con- densed matter systems. Among those, fascinating properties are found in presence of strong correlations among the electrons. The maze of physical phenomena they exhibit is coun- tered by the difficulty in devising accurate theoretical descriptions. This explains the plethora of approximated theories aiming at the closest reproduction of their properties. In this respect, the response of the system to an external perturbation bridges the experi- mental evidence with the theoretical description, representing a testing ground to prove or disprove the validity of the latter. In this thesis we develop a number of theoretical and numerical strategies to improve the computation of linear response functions in several of the forefront many-body techniques. In particular, the development of computationally efficient schemes, driven by physical arguments, has allowed (i) improvements in treating the local two-particle correlations and scattering functions, which represent essential building blocks for established non- perturbative theories, such as dynamical mean field theory (DMFT) and its diagrammatic extensions and (ii) the implementation of the groundbreaking multiloop functional renor- malization group (mfRG) technique and its application to a two-dimensional Hubbard model. -
Linear Response in Theory of Electron Transfer Reactions As an Alternative to the Molecular Harmonic Oscillator Model Yuri Georgievskii, Chao-Ping Hsu, and R
JOURNAL OF CHEMICAL PHYSICS VOLUME 110, NUMBER 11 15 MARCH 1999 Linear response in theory of electron transfer reactions as an alternative to the molecular harmonic oscillator model Yuri Georgievskii, Chao-Ping Hsu, and R. A. Marcus Noyes Laboratory of Chemical Physics, Mail Code 127-72, California Institute of Technology, Pasadena, California 91125 ~Received 21 October 1998; accepted 16 December 1998! The effect of solvent fluctuations on the rate of electron transfer reactions is considered using linear response theory and a second-order cumulant expansion. An expression is obtained for the rate constant in terms of the dielectric response function of the solvent. It is shown thereby that this expression, which is usually derived using a molecular harmonic oscillator ~‘‘spin-boson’’! model, is valid not only for approximately harmonic systems such as solids but also for strongly molecularly anharmonic systems such as polar solvents. The derivation is a relatively simple alternative to one based on quantum field theoretic techniques. The effect of system inhomogeneity due to the presence of the solute molecule is also now included. An expression is given generalizing to frequency space and quantum mechanically the analogue of an electrostatic result relating the reorganization free energy to the free energy difference of two hypothetical systems @J. Chem. Phys. 39, 1734 ~1963!#. The latter expression has been useful in adapting specific electrostatic models in the literature to electron transfer problems, and the present extension can be expected to have a similar utility. © 1999 American Institute of Physics. @S0021-9606~99!01511-1# I. INTRODUCTION approach of Levich and Dogonadze, subsequently used as a common model to treat quantum aspects of ET reactions,14,15 Interaction with an environment plays a crucial role in required justification.