Theoretical spectroscopy beyond quasiparticles
|
|
- Maryann Berry
- 6 years ago
- Views:
Transcription
1 A direct approach to the calculation of many-body Green s functions: Theoretical spectroscopy beyond quasiparticles Lucia Reining Palaiseau Theoretical Spectroscopy Group
2 Palaiseau Theoretical Spectroscopy Group & friends Jianqiang Zhou, Igor Reshetnyak, Claudia Roedl, Matteo Guzzo, Francesco Sottile, Matteo Gatti, Lucia Reining U. Washington: John Rehr, Joshua Kas Synchrotron SOLEIL: Fausto Sirotti, Matthieu Silly Synchrotron ESRF/U. Helsinki: Simo Huotari
3 A direct approach to the calculation of many-body Green s functions: Theoretical spectroscopy beyond quasiparticles Photoemission: quasiparticles and more Electron-boson coupling Electron-boson coupling in GW Self-energies and more Electron-boson coupling using a cumulant G Which boson?
4 Photoemission From
5 Band structure of germanium LDA Exp Hartree-Fock Rohlfing et al., PRB 48, (1993) A. Svane, PRB 35, 5496 (1987) Picture from R.M. Martin. L. Reining, D.M. Ceperley Interacting Electrons: Theory and Computational Approaches, Cambridge University Press 2016
6 G(1,2) = -i <T[ (2)]> 1=(r1, 1,t1) Dyson equation: G =G0 + G0 G 12-37
7 +... ~ i WG GW L. Hedin (1965) W = ( v -1
8 Band structure of germanium Exp and GW LDA Rohlfing et al., PRB 48, (1993) A. Svane, PRB 35, 5496 (1987) Hartree-Fock
9 Couples to excitations!
10 Photoemission From Damascelli et al., RMP 75, 473 (2003) and More than quasi-particles
11 Electron boson coupling Sky J. Zhou, PhD thesis Palaiseau 2016
12
13 Bulk Silicon Valence bands Cohen and Chelikowsky: Electronic Structure and Optical Properties of Semiconductors Solid-State Sciences 75, Springer-Verlag 1988) Exp.: F. Sirotti et al., TEMPO beamline SOLEIL
14
15
16
17
18
19 A. Fujimori et al., PRL 69, 1796 (1992)
20 Convincing description in terms of electron-boson coupling... IF we have the boson we solve the coupled problem reasonably well
21 Electron boson coupling in GW +... ~ i WG GW L. Hedin (1965) W = ( v -1
22
23 T. C. Koethe et al., Phys. Rev. Lett. 97, (2006).
24 T. C. Koethe et al., Phys. Rev. Lett. 97, (2006). In GW: M. Gatti, F. Bruneval, V. Olevano and L. Reining, Phys. Rev. Lett. 99, (2007)
25 Screening (dynamical): W Metal Insulator
26 Gatti, Panaccione, Reining (PRL 2015)
27
28
29 Silicon EXPO Satellites Valence bands Cohen and Chelikowsky: Electronic Structure and Optical Properties of Semiconductors Solid-State Sciences 75, Springer-Verlag 1988) M. Guzzo et al., PRL 107, (2011)
30 Self energies and more Want: Want: G = 1/( = [G0 ]-1 - G-1 = ( G = a/( a /( = [G0 ]-1 - G-1 = ( a (1 a) a a a Poles in G must be physical Poles in must be different: for more poles, building a good is not obvious
31 Many-body perturbation theory 1=(r1, 1,t1)
32 HF GW
33 HF GW..
34 HF GW test of GW and beyond multiple solutions of Dyson equations, and how to do ok uniqueneness of the LW functional Lani et al., New J. Phys. 14, (2012) Berger et al., New J. Phys. 16, (2014) Stan et al., New J. Phys. 17, (2015)
35 HF GW To do better: ansatz where does not depend on the external potential.
36
37 Exponential solution: cumulant expansion Sodium: Aryasetiawan et al., PRL 77, 1996 Silicon: Kheifets et al., PRB 68, 2003 Here: the first in a series of approximations link to GW prescription for ingredients
38 Big improvement in real calculations: silicon M. Guzzo et al., PRL 107, (2011) in collab. with J. Kas and J. Rehr, M. Silly and F. Sirotti EXPO Satellites Valence bands Kheifets et al., PRB 68, 2003 Lischner et al. PRL 110 (2013) Caruso et al., PRL 114 (2015) Cohen and Chelikowsky: Electronic Structure and Optical Properties of Semiconductors Solid-State Sciences 75, Springer-Verlag 1988)
39 Convincing description in terms of electron-boson coupling... IF we have the boson we solve the coupled problem reasonably well Do we???
40 Electron boson coupling using a cumulant G Jianqiang (Sky) Zhou, PhD thesis (2016) a 1 2 b
41
42
43 Coupling occupied and empty states: more correlation Homogeneous Electron Gas Kas, Rehr, Reining Phys. Rev. B 90, (2014)
44 Coupling occupied and empty states: more correlation Homogeneous Electron Gas Kas, Rehr, Reining Phys. Rev. B 90, (2014)
45 Bonding Anti-bonding See also B. Gumhalter et al., PRB 94, (2016)
46
47
48 CRC improves satellites Z=0.42
49 Work in progress: Improved solution to multi-level e-boson coupling
50 Convincing description in terms of electron-boson coupling... IF we have the boson we solve the coupled problem reasonably well
51 Do we need a better W? CuO C. Roedl, F. Sottile, L. Reining, PRB 91, (2015)
52 Do we need a better W? o e h T???? p a? r G e h t O??? g n i n e e Scr CuO V e.0 C. Rödl, F. Sottile, L. Reining, PRB 91, (2015)
53 Gap: EXP PBE+U+GW ev 2.2 ev C. Roedl et al. (2016)
54 Best W for QP's Extremely sensitive to low energy boson! Gap: EXP PBE+U+GW ev 2.2 ev C. Roedl et al. (2016)
55 Example for a drastic failure of RPA at small q: excitons Dressed hole e-h interaction Dressed electron e-h problem: Bethe-Salpeter equation (or beyond static: see J. Zhou et al, JCP (2015))
56
57 Rohlfing and Louie, PRL 81, 2312 (1998)
58 Excitonic effects in photoemission satellites [1] Marisa Scrocco Phys. Rev. B, Igor Reshetnyak, PhD thesis Palaiseau 2015
59 Overall comparison to experiments F2p F2s Li1s 59 [1] S. P. Kowalczyk et al. Phys. Rev. B, 1974
60 Analysis [1] Marisa Scrocco Phys. Rev. B,
61 Analysis [1] Marisa Scrocco Phys. Rev. B,
62 Convincing description in terms of electron-boson coupling... IF we have the boson we solve the coupled problem reasonably well
63 Sodium Do we need a better W? Sky J. Zhou et al, JCP (2015)
64 Is it W? Sodium Do we need a better W? Sky J. Zhou et al, JCP (2015)
65
66 The boson changes with increasing coupling
67 Is life that simple?
68 The GW image
69 The GW image
70 The T-matrix image See also Romaniello, Guyot, Reining, J Chem Phys 131, (2009) And Romaniello, Bechstedt, Reining, PRB 85, (2012)
71 HF GW GW To do better: ansatz where does not depend on the external potential. This solves the self-screening problem
72 A direct approach to the calculation of many-body Green s functions: Theoretical spectroscopy beyond quasiparticles Photoemission: quasiparticles and more Electron-boson coupling Electron-boson coupling in GW Self-energies and more Electron-boson coupling using a cumulant G Which boson?
73 Palaiseau Theoretical Spectroscopy Group & friends Jianqiang Zhou, Igor Reshetnyak, Claudia Roedl, Matteo Guzzo, Francesco Sottile, Matteo Gatti, Lucia Reining U. Washington: John Rehr, Joshua Kas Synchrotron SOLEIL: Fausto Sirotti, Matthieu Silly Synchrotron ESRF/U. Helsinki: Simo Huotari
74 Suggested Reading L. Hedin, On correlation effects in electron spectroscopies and the GW approximation, J. Phys. C 11:R , Short review, very good for photoemission! F. Aryasetiawan and O. Gunnarsson, The GW method, Rep. Prog. Phys. 61: , 1998; and: W. G. Aulbur, L. Jonsson, and J. W. Wilkins, Quasiparticle calculations in solids, Solid State Phys. 54:1 218, 2000; Two nice and quite complete reviews on GW Strinati, G., Application of the Green s function method to the study of the optical-properties of semiconductors, Rivista del Nuovo Cimento 11, 1, Pedagogical review of the theoretical framework underlying today s Bethe Salpeter calculations. Derivation of the main equations and link to spectroscopy. Onida, G., Reining, L., and Rubio, A., Electronic excitations: density-functional versus many-body Greens-function approaches, Rev. Mod. Phys. 74, 601, Review of ab initio calculations of electronic excitations with accent on optical properties and a comparison between Bethe Salpeter and TDDFT R.M. Martin, L. Reining, D.M. Ceperley, Interacting Electrons: Theory and Computational Approaches, Cambridge University Press 2016 New book containing many-body perturbation theory, DMFT and QMC
The GW approximation
The GW approximation Matteo Gatti European Theoretical Spectroscopy Facility (ETSF) LSI - Ecole Polytechnique & Synchrotron SOLEIL - France matteo.gatti@polytechnique.fr - http://etsf.polytechnique.fr
More informationAb Initio theories to predict ARPES Hedin's GW and beyond
Ab Initio theories to predict ARPES Hedin's GW and beyond Valerio Olevano Institut NEEL, CNRS, Grenoble, France and European Theoretical Spectroscopy Facility Many thanks to: Matteo Gatti, Pierre Darancet,
More informationNeutral Electronic Excitations:
Neutral Electronic Excitations: a Many-body approach to the optical absorption spectra Claudio Attaccalite http://abineel.grenoble.cnrs.fr/ Second Les Houches school in computational physics: ab-initio
More informationTheoretical Framework for Electronic & Optical Excitations, the GW & BSE Approximations and Considerations for Practical Calculations
Theoretical Framework for Electronic & Optical Excitations, the GW & BSE Approximations and Considerations for Practical Calculations Mark S Hybertsen Center for Functional Nanomaterials Brookhaven National
More informationInelastic losses and satellites in x-ray and electron spectra*
HoW Exciting! Workshop 2016 August 3-11, 2016 Humboldt-Universität -Berlin Berlin, Germany Inelastic losses and satellites in x-ray and electron spectra* J. J. Rehr, J. J. Kas & L. Reining+ Department
More informationCumulant Green s function approach for excited state and thermodynamic properties of cool to warm dense matter
HoW exciting! Workshop Humboldt University Berlin 7 August, 2018 Cumulant Green s function approach for excited state and thermodynamic properties of cool to warm dense matter J. J. Rehr & J. J. Kas University
More informationPhotoelectronic properties of chalcopyrites for photovoltaic conversion:
Photoelectronic properties of chalcopyrites for photovoltaic conversion: self-consistent GW calculations Silvana Botti 1 LSI, CNRS-CEA-École Polytechnique, Palaiseau, France 2 LPMCN, CNRS-Université Lyon
More informationAb initio calculation of the exchange-correlation kernel in extended systems
Ab initio calculation of the exchange-correlation kernel in extended systems Gianni Adragna, 1 Rodolfo Del Sole, 1 and Andrea Marini 2 1 Istituto Nazionale per la Fisica della Materia e Dipartimento di
More informationIII. Inelastic losses and many-body effects in x-ray spectra
TIMES Lecture Series SIMES-SLAC-Stanford March 2, 2017 III. Inelastic losses and many-body effects in x-ray spectra J. J. Rehr TALK: Inelastic losses and many-body effects in x-ray spectra Inelastic losses
More informationBeyond time-dependent exact exchange: The need for long-range correlation
THE JOURNAL OF CHEMICAL PHYSICS 124, 144113 2006 Beyond time-dependent exact exchange: The need for long-range correlation Fabien Bruneval a European Theoretical Spectroscopy Facility (ETSF), Laboratoire
More informationCore-level Spectroscopies with FEFF9 and OCEAN
Soleil Theory Day Synchrotron SOLEIL, Grand Amphi 6/5/2014 Core-level Spectroscopies with FEFF9 and OCEAN J. J. Rehr 1,4 K. Gilmore, 2,4 J. Kas, 1 J. Vinson, 3 E. Shirley 3 1 University of Washington,
More informationProgress & challenges with Luttinger-Ward approaches for going beyond DFT
Progress & challenges with Luttinger-Ward approaches for going beyond DFT Sohrab Ismail-Beigi Yale University Dept. of Applied Physics and Physics & CRISP (NSF MRSEC) Ismail-Beigi, Phys. Rev. B (2010)
More informationBSE and TDDFT at work
BSE and TDDFT at work Claudio Attaccalite http://abineel.grenoble.cnrs.fr/ CECAM Yambo School 2013 (Lausanne) Optical Absorption: Microscopic View Direct and indirect interactions between an e-h pair created
More informationEnergy dependence of the exchange-correlation kernel of time-dependent density functional theory: A simple model for solids
Energy dependence of the exchange-correlation kernel of time-dependent density functional theory: A simple model for solids Silvana Botti, Armel Fourreau, François Nguyen, Yves-Olivier Renault, Francesco
More informationThèse présentée pour obtenir le grade de DOCTEUR DE L ÉCOLE POLYTECHNIQUE. Matteo GUZZO
Thèse présentée pour obtenir le grade de DOCTEUR DE L ÉCOLE POLYTECHNIQUE par Matteo GUZZO Dynamical correlation in solids: a perspective in photoelectron spectroscopy Soutenue le 8 Octobre 2012 devant
More informationThe GW Approximation. Manish Jain 1. July 8, Department of Physics Indian Institute of Science Bangalore 1/36
1/36 The GW Approximation Manish Jain 1 Department of Physics Indian Institute of Science Bangalore July 8, 2014 Ground-state properties 2/36 Properties that are intrinsic to a system with all its electrons
More informationElectronic excitations in materials for solar cells
Electronic excitations in materials for solar cells beyond standard density functional theory Silvana Botti 1 LSI, École Polytechnique-CNRS-CEA, Palaiseau, France 2 LPMCN, CNRS-Université Lyon 1, France
More informationMulti-Scale Modeling from First Principles
m mm Multi-Scale Modeling from First Principles μm nm m mm μm nm space space Predictive modeling and simulations must address all time and Continuum Equations, densityfunctional space scales Rate Equations
More informationarxiv: v1 [cond-mat.str-el] 29 Nov 2018
Dispersing and non-dispersing satellites in the photoemission spectra of aluminum arxiv:1811.12217v1 [cond-mat.str-el] 29 Nov 2018 Jianqiang Sky Zhou, 1, 2, 3 Lucia Reining, 1, 3 Alessandro Nicolaou, 4
More informationThe European Theoretical Spectroscopy Facility and the NanoSTAR
The European Theoretical Spectroscopy Facility and the NanoSTAR Spectroscopy and Nanoscience Valerio Olevano and Alain Pasturel CNRS Institut Néel and INPG SiMaP and CMRS LP2MC http://www.etsf.eu/ ETSF:
More informationLinear-response excitations. Silvana Botti
from finite to extended systems 1 LSI, CNRS-CEA-École Polytechnique, Palaiseau, France 2 LPMCN, CNRS-Université Lyon 1, France 3 European Theoretical Spectroscopy Facility September 3, 2008 Benasque, TDDFT
More informationarxiv:cond-mat/ v2 [cond-mat.other] 14 Apr 2006
Beyond time-dependent exact-exchange: the need for long-range correlation arxiv:cond-mat/0604358v2 [cond-mat.other] 14 Apr 2006 Fabien Bruneval 1,, Francesco Sottile 1,2,, Valerio Olevano 1,3, and Lucia
More informationKey concepts in Density Functional Theory (II) Silvana Botti
Kohn-Sham scheme, band structure and optical spectra European Theoretical Spectroscopy Facility (ETSF) CNRS - Laboratoire des Solides Irradiés Ecole Polytechnique, Palaiseau - France Temporary Address:
More informationMBPT and the GW approximation
MBPT and the GW approximation Matthieu Verstraete Université de Liège, Belgium European Theoretical Spectroscopy Facility (ETSF) Matthieu.Verstraete@ulg.ac.be http://www.etsf.eu Benasque - TDDFT 2010 1/60
More informationUnphysical and physical solutions in many-body theories: from weak to strong correlation
PAPER OPEN ACCESS Unphysical and physical solutions in many-body theories: from weak to strong correlation To cite this article: Adrian Stan et al 5 New J. Phys. 7 9345 View the article online for updates
More informationMott insulators. Mott-Hubbard type vs charge-transfer type
Mott insulators Mott-Hubbard type vs charge-transfer type Cluster-model description Chemical trend Band theory Self-energy correction Electron-phonon interaction Mott insulators Mott-Hubbard type vs charge-transfer
More informationarxiv: v1 [cond-mat.mtrl-sci] 21 Feb 2009
The f-electron challenge: localized and itinerant states in lanthanide oxides united by GW@LDA+U arxiv:0902.3697v1 [cond-mat.mtrl-sci] 21 Feb 2009 Hong Jiang, 1 Ricardo I. Gomez-Abal, 1 Patrick Rinke,
More informationAb initio Electronic Structure
Ab initio Electronic Structure M. Alouani IPCMS, UMR 7504, Université Louis Pasteur, Strasbourg France http://www-ipcms.u-strasbg.fr In coll. with: B. Arnaud, O. Bengone, Y. Dappe, and S. Lebègue 1965
More informationIntroduction to Green functions, GW, and BSE
Introduction to Green functions, the GW approximation, and the Bethe-Salpeter equation Stefan Kurth 1. Universidad del País Vasco UPV/EHU, San Sebastián, Spain 2. IKERBASQUE, Basque Foundation for Science,
More informationApplications of Time-Dependent Density Functional Theory
Physica Scripta. Vol. T109, 54 60, 2004 Applications of Time-Dependent Density Functional Theory Silvana Botti Laboratiore des Solides Irradiés, CNRS-CEA-E cole Polytechnique, F-91128 Palaiseau, France
More informationCollege of Chemistry, Peking University, Beijing, China. Fritz-Haber-Institut der MPG, Berlin, Germany
KITP Program Excitations in Condensed Matter Localized and Itinerant States in a Unified Picture beyond Density Functional Theory Hong Jiang 1, Patrick Rinke 2 and Matthias Scheffler 2 1 College of Chemistry,
More informationCombining quasiparticle energy calculations with exact-exchange density-functional theory
Combining quasiparticle energy calculations with exact-exchange density-functional theory Patrick Rinke 1, Abdallah Qteish 1,2, Jörg Neugebauer 1,3,4, Christoph Freysoldt 1 and Matthias Scheffler 1 1 Fritz-Haber-Institut
More informationAb Initio Calculations for Large Dielectric Matrices of Confined Systems Serdar Ö güt Department of Physics, University of Illinois at Chicago, 845 We
Ab Initio Calculations for Large Dielectric Matrices of Confined Systems Serdar Ö güt Department of Physics, University of Illinois at Chicago, 845 West Taylor Street (M/C 273), Chicago, IL 60607 Russ
More informationMany-Body Perturbation Theory: (1) The GW Approximation
Many-Body Perturbation Theory: (1) The GW Approximation Michael Rohlfing Fachbereich Physik Universität Osnabrück MASP, June 29, 2012 Motivation Excited states: electrons, holes Equation of motion Approximations
More informationDensity Functional Theory for Electrons in Materials
Density Functional Theory for Electrons in Materials Richard M. Martin Department of Physics and Materials Research Laboratory University of Illinois at Urbana-Champaign 1 Density Functional Theory for
More informationElectronic correlations in models and materials. Jan Kuneš
Electronic correlations in models and materials Jan Kuneš Outline Dynamical-mean field theory Implementation (impurity problem) Single-band Hubbard model MnO under pressure moment collapse metal-insulator
More informationMany electrons: Density functional theory Part II. Bedřich Velický VI.
Many electrons: Density functional theory Part II. Bedřich Velický velicky@karlov.mff.cuni.cz VI. NEVF 514 Surface Physics Winter Term 013-014 Troja 1 st November 013 This class is the second devoted to
More information297 K 297 K 83 K PRB 36, 4821 (1987) C. Tarrio, PRB 40, 7852 (1989)
Finite temperature calculations of the electronic and optical properties of solids and nanostructures: the role of electron-phonon coupling from Initio perspective Andrea Marini National Reserach Council
More informationTheory and Calculation of X-ray spectra. J. J. Kas
Theory and Calculation of X-ray spectra J. J. Kas Theoretical Spectroscopy Calculations GOAL: Next Generation Theory for Next Generation X-ray Sources TALK I Introduction II State-of-the-art III Next generation
More informationThe Electronic Structure of Dye- Sensitized TiO 2 Clusters from Many- Body Perturbation Theory
The Electronic Structure of Dye- Sensitized TiO 2 Clusters from Many- Body Perturbation Theory Noa Marom Center for Computational Materials Institute for Computational Engineering and Sciences The University
More informationGW quasiparticle energies
Chapter 4 GW quasiparticle energies Density functional theory provides a good description of ground state properties by mapping the problem of interacting electrons onto a KS system of independent particles
More informationLinear response to an electric field: absorption and energy-loss Independent particle, Local fields effects, and Time-Dependent DFT
Linear response to an electric field: absorption and energy-loss Independent particle, Local fields effects, and Time-Dependent DFT D. Sangalli Motivations: probe your system Scattering of Transmission
More informationNonlocal exchange correlation in screened-exchange density functional methods
Nonlocal exchange correlation in screened-exchange density functional methods Byounghak Lee and Lin-Wang Wang Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California
More informationElectronic Excitation Energies of Molecular Systems from the Bethe Salpeter Equation
8 Electronic Excitation Energies of Molecular Systems from the Bethe Salpeter Equation Example of the H Molecule Elisa Rebolini, Julien Toulouse, and Andreas Savin CONTENTS 8. Introduction... 67 8. Review
More informationElectronic Electr onic and and La t La t t ice ice Polar a i r zat za ion n Effe f c e t c s on the the Band Band Structur
Electronic and Lattice Polarization Effects on the Band Structure of Delafossite Transparent Conductive Oxides Fabio Trani 1 IDEA Virtual Lab (In Silico Development for emerging applications) Scuola Normale
More informationHelium atom excitations by the GW and Bethe-Salpeter many-body formalism
Helium atom excitations by the GW and Bethe-Salpeter many-body formalism Jing Li, Markus Holzmann, Ivan Duchemin, Xavier Blase, Valerio Olevano To cite this version: Jing Li, Markus Holzmann, Ivan Duchemin,
More informationIntroduction to TDDFT
Introduction to TDDFT Linear-Response TDDFT in Frequency-Reciprocal space on a Plane-Waves basis: the DP (Dielectric Properties) code Valerio Olevano Institut Néel, CNRS, Grenoble European Theoretical
More informationAndré Schleife Department of Materials Science and Engineering
André Schleife Department of Materials Science and Engineering Yesterday you (should have) learned this: http://upload.wikimedia.org/wikipedia/commons/e/ea/ Simple_Harmonic_Motion_Orbit.gif 1. deterministic
More informationGW Many-Body Theory for Electronic Structure. Rex Godby
GW Many-Body Theory for Electronic Structure Rex Godby Outline Lecture 1 (Monday) Introduction to MBPT The GW approximation (non-sc and SC) Implementation of GW Spectral properties Lecture 2 (Tuesday)
More informationTowards ab initio device Design via Quasiparticle self-consistent GW theory
Towards ab initio device Design via Quasiparticle self-consistent GW theory Mark van Schilfgaarde and Takao Kotani Arizona State University Limitations to the local density approximation, the GW approximation
More informationIntroduction to DFT and Density Functionals. by Michel Côté Université de Montréal Département de physique
Introduction to DFT and Density Functionals by Michel Côté Université de Montréal Département de physique Eamples Carbazole molecule Inside of diamant Réf: Jean-François Brière http://www.phys.umontreal.ca/~michel_
More informationHigh pressure core structures of Si nanoparticles for solar energy conversion
High pressure core structures of Si nanoparticles for solar energy conversion S. Wippermann, M. Vörös, D. Rocca, A. Gali, G. Zimanyi, G. Galli [Phys. Rev. Lett. 11, 4684 (213)] NSF/Solar DMR-135468 NISE-project
More informationMany-Body Perturbation Theory. Lucia Reining, Fabien Bruneval
, Fabien Bruneval Laboratoire des Solides Irradiés Ecole Polytechnique, Palaiseau - France European Theoretical Spectroscopy Facility (ETSF) Belfast, 27.6.2007 Outline 1 Reminder 2 Perturbation Theory
More informationOptical spectra and exchange-correlation effects in molecular crystals
Optical spectra and exchange-correlation effects in molecular crystals Na Sai, 1, Murilo L. Tiago, James R. Chelikowsky, 1,,4 and Fernando A. Reboredo 1 Department of Physics, The University of Texas,
More informationCurrent density functional theory for optical spectra Boeij, P.L. de; Kootstra, F.; Berger, Johannes; Leeuwen, R. van; Snijders, J.G.
University of Groningen Current density functional theory for optical spectra Boeij, P.L. de; Kootstra, F.; Berger, Johannes; Leeuwen, R. van; Snijders, J.G. Published in: The Journal of Chemical Physics
More informationMott insulators. Introduction Cluster-model description Chemical trend Band description Self-energy correction
Mott insulators Introduction Cluster-model description Chemical trend Band description Self-energy correction Introduction Mott insulators Lattice models for transition-metal compounds Hubbard model Anderson-lattice
More informationSpectroscopy of nanostructures: from optics to transport
Spectroscopy of nanostructures: from optics to transport Angel Rubio NanoBio Spectroscopy Group, Dpto. Física de Materiales, Universidad del País Vasco, Centro Mixto CSIC UPV/EHU and DIPC Edificio Korta,
More informationExcited state dynamics of nanostructures and extended systems within TDDFT
Excited state dynamics of nanostructures and extended systems within TDDFT Angel Rubio Dpto. de Física de Materiales, Universidad del País Vasco, Donostia International Physics Center (DIPC), and Centro
More informationTheoretical spectroscopy
Theoretical spectroscopy from basic developments to real-world applications M. A. L. Marques http://www.tddft.org/bmg/ 1 LPMCN, CNRS-Université Lyon 1, France 2 European Theoretical Spectroscopy Facility
More informationAdvanced TDDFT II. II. Frequency-Dependent Kernels: Double Excitations. f xc
Advanced TDDFT II II. Frequency-Dependent Kernels: Double Excitations f xc Neepa T. Maitra Hunter College and the Graduate Center of the City University of New York Plan -- Double-Excitations in TDDFT
More informationElectronic excitations in materials for photovoltaics
Electronic excitations in materials for photovoltaics Self-consistent GW and Bethe-Salpeter equation Silvana Botti 1 LSI, École Polytechnique-CNRS-CEA, Palaiseau, France 2 LPMCN, CNRS-Université Lyon 1,
More informationX-ray Spectroscopy Theory Lectures
TIMES Lecture Series SIMES-SLAC-Stanford Winter, 2017 X-ray Spectroscopy Theory Lectures J. J. Rehr I. Introduction to the Theory of X-ray spectra II. Real-space Green's function Theory and FEFF III. Inelastic
More informationUniversity of Chinese Academy of Sciences, Beijing , People s Republic of China,
SiC 2 Siligraphene and Nanotubes: Novel Donor Materials in Excitonic Solar Cell Liu-Jiang Zhou,, Yong-Fan Zhang, Li-Ming Wu *, State Key Laboratory of Structural Chemistry, Fujian Institute of Research
More informationIntroduction to DFT and its Application to Defects in Semiconductors
Introduction to DFT and its Application to Defects in Semiconductors Noa Marom Physics and Engineering Physics Tulane University New Orleans The Future: Computer-Aided Materials Design Can access the space
More informationMany-body effects in iron pnictides and chalcogenides
Many-body effects in iron pnictides and chalcogenides separability of non-local and dynamical correlation effects Jan M. Tomczak Vienna University of Technology jan.tomczak@tuwien.ac.at Emergent Quantum
More informationSpeeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation
Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation David Kammerlander, 1,2, Silvana Botti, 3 Miguel A. L Marques, 4 Andrea Marini, 4 and Claudio Attaccalite
More informationThéorie de la spectroscopie électronique : au-delà de l état de l art
Théorie de la spectroscopie électronique : au-delà de l état de l art Jianqiang Zhou To cite this version: Jianqiang Zhou. Théorie de la spectroscopie électronique : au-delà de l état de l art. Physique
More informationElectronic and optical properties of graphene- and graphane-like SiC layers
Electronic and optical properties of graphene- and graphane-like SiC layers Paola Gori, ISM, CNR, Rome, Italy Olivia Pulci, Margherita Marsili, Università di Tor Vergata, Rome, Italy Friedhelm Bechstedt,
More informationTheory and Interpretation of Core-level Spectroscopies*
Summer School: Electronic Structure Theory for Materials and Molecules IPAM Summer School, UCLA Los Angeles, CA 29 July, 2014 Theory and Interpretation of Core-level Spectroscopies* J. J. Rehr Department
More informationQuantum Transport: electron-electron and electron-phonon effects. Rex Godby
Quantum Transport: electron-electron and electron-phonon effects Rex Godby Outline Introduction to the quantum transport problem Ab initio quantum conductance in the presence of e-e interaction (TDDFT
More informationGW-like approaches to quantum transport. Rex Godby
GW-like approaches to quantum transport Rex Godby Outline Introduction to the quantum transport problem Ab initio quantum conductance in the presence of e e interaction (TDDFT / MBPT) 2 + Bothersome aspects
More informationThe Gutzwiller Density Functional Theory
The Gutzwiller Density Functional Theory Jörg Bünemann, BTU Cottbus I) Introduction 1. Model for an H 2 -molecule 2. Transition metals and their compounds II) Gutzwiller variational theory 1. Gutzwiller
More informationAngel Rubio. Motivation. I. Illustration of the physics for nano- and bio-structures. II. Extended systems: problems and new developments
Lectures on Applications of TDDFT Angel Rubio Dpto. de Física de Materiales, Universidad del País Vasco, Donostia International Physics Center (DIPC), and Centro Mixto CSIC-UPV/EHU, Donostia, Spain http://dipc.ehu.es/arubio
More informationReal-space multiple-scattering theory of EXAFS and XANES
Nordita School on Photon-Matter Interaction Stockholm, Sweden Oct 3-7, 2016 Real-space multiple-scattering theory of EXAFS and XANES J. J. Rehr, J. J. Kas and F. D. Vila Outline Goals: -Real-space multiple-scattering
More informationHeavy Fermion systems
Heavy Fermion systems Satellite structures in core-level and valence-band spectra Kondo peak Kondo insulator Band structure and Fermi surface d-electron heavy Fermion and Kondo insulators Heavy Fermion
More informationTheoretical approaches towards the understanding of organic semiconductors:
Claudia Ambrosch-Draxl Chair of Atomistic Modelling and Design of Materials University of Leoben Theoretical approaches towards the understanding of organic semiconductors: from electronic and optical
More informationAngle-Resolved Two-Photon Photoemission of Mott Insulator
Angle-Resolved Two-Photon Photoemission of Mott Insulator Takami Tohyama Institute for Materials Research (IMR) Tohoku University, Sendai Collaborators IMR: H. Onodera, K. Tsutsui, S. Maekawa H. Onodera
More informationModeling the Properties of Quartz with Clusters. Abstract
Modeling the Properties of Quartz with Clusters James R. Chelikowsky Department of Chemical Engineering and Materials Science Minnesota Supercomputer Institute University of Minnesota, Minneapolis, MN
More informationHigh-T c superconductors. Parent insulators Carrier doping Band structure and Fermi surface Pseudogap and superconducting gap Transport properties
High-T c superconductors Parent insulators Carrier doping Band structure and Fermi surface Pseudogap and superconducting gap Transport properties High-T c superconductors Parent insulators Phase diagram
More informationNiO - hole doping and bandstructure of charge transfer insulator
NiO - hole doping and bandstructure of charge transfer insulator Jan Kuneš Institute for Physics, Uni. Augsburg Collaboration: V. I. Anisimov S. L. Skornyakov A. V. Lukoyanov D. Vollhardt Outline NiO -
More informationPseudo-Hermitian eigenvalue equations in linear-response electronic-structure theory
1/11 Pseudo-Hermitian eigenvalue equations in linear-response electronic-structure theory Julien Toulouse Université Pierre & Marie Curie and CNRS, 4 place Jussieu, Paris, France Web page: www.lct.jussieu.fr/pagesperso/toulouse/
More informationThe two-body Green s function
The two-body Green s function G ( x, x, x, x ) T 1 3 4 ( x ) ( x ) ( x ) ( x ) 1 3 4 (Heisenberg picture operators, average over interacting g.s.) Relevant to ground state energy and magnetism, screened
More informationTheory, Interpretation and Applications of X-ray Spectra*
REU Seminar University of Washington 27 July, 2015 Theory, Interpretation and Applications of X-ray Spectra* J. J. Rehr et al. A theoretical horror story Starring Fernando Vila & Anatoly Frenkel with J.
More informationSupporting Information for Interfacial Effects on. the Band Edges of Functionalized Si Surfaces in. Liquid Water
Supporting Information for Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water Tuan Anh Pham,,, Donghwa Lee, Eric Schwegler, and Giulia Galli, Department of Chemistry, University
More informationSUPPLEMENTARY INFORMATION
Synthesis of an open-framework allotrope of silicon Duck Young Kim, Stevce Stefanoski, Oleksandr O. Kurakevych, Timothy A. Strobel Electronic structure calculations Electronic structure calculations and
More informationTDDFT from Molecules to Solids: The Role of Long-Range Interactions
TDDFT from Molecules to Solids: The Role of Long-Range Interactions FRANCESCO SOTTILE, 1,2 FABIEN BRUNEVAL, 1 A. G. MARINOPOULOS, 1 L. K. DASH, 1 SILVANA BOTTI, 1 VALERIO OLEVANO, 1 NATHALIE VAST, 1 ANGEL
More informationMultiple Exciton Generation in Si and Ge Nanoparticles with High Pressure Core Structures
Multiple Exciton Generation in Si and Ge Nanoparticles with High Pressure Core Structures S. Wippermann, M. Vörös, D. Rocca, A. Gali, G. Zimanyi, G. Galli NanoMatFutur DPG-214, 4/3/214 Multiple Exciton
More informationOptical Properties of Semiconductors. Prof.P. Ravindran, Department of Physics, Central University of Tamil Nadu, India
Optical Properties of Semiconductors 1 Prof.P. Ravindran, Department of Physics, Central University of Tamil Nadu, India http://folk.uio.no/ravi/semi2013 Light Matter Interaction Response to external electric
More informationGW+BSE Robert Laskowski
GW+BSE Robert Laskowski rolask@ihpc.a star.edu.sg Institute of High Performance Computing Singapore outline Thanks to Hong Jiang from College of Chemistry, Peking University, contributing GW package, and
More informationChapter 3 The Microscopic Description of a Macroscopic Experiment
Chapter 3 The Microscopic Description of a Macroscopic Experiment Silvana Botti and Matteo Gatti 3.1 Introduction The interaction between electromagnetic radiation (or particles) and matter creates elementary
More informationAb-initio molecular dynamics for High pressure Hydrogen
Ab-initio molecular dynamics for High pressure Hydrogen Claudio Attaccalite Institut d'electronique, Microélectronique et Nanotechnologie (IEMN), Lille Outline A brief introduction to Quantum Monte Carlo
More informationf xc Advanced TDDFT PDF Created with deskpdf PDF Writer - Trial :: II. Frequency-Dependent Kernels: Double Excitations
Advanced TDDFT II. Frequency-Dependent Kernels: Double Excitations f xc Neepa T. Maitra Hunter College and the Graduate Center of the City University of New York First, quick recall of how we get excitations
More informationTime-Dependent Density-Functional Theory
Summer School on First Principles Calculations for Condensed Matter and Nanoscience August 21 September 3, 2005 Santa Barbara, California Time-Dependent Density-Functional Theory X. Gonze, Université Catholique
More informationIntroduction to Density Functional Theory
1 Introduction to Density Functional Theory 21 February 2011; V172 P.Ravindran, FME-course on Ab initio Modelling of solar cell Materials 21 February 2011 Introduction to DFT 2 3 4 Ab initio Computational
More informationPseudopotentials: design, testing, typical errors
Pseudopotentials: design, testing, typical errors Kevin F. Garrity Part 1 National Institute of Standards and Technology (NIST) Uncertainty Quantification in Materials Modeling 2015 Parameter free calculations.
More informationAnomalous Water Optical Absorption: Large-Scale First-Principles Simulations
Anomalous Water Optical Absorption: Large-Scale First-Principles Simulations W.G. Schmidt 1,3, S. Blankenburg 1,S.Wippermann 1,A.Hermann 2, P.H. Hahn 3,M.Preuss 3,K.Seino 3, and F. Bechstedt 3 1 Theoretische
More informationCorrelation in correlated materials (mostly transition metal oxides) Lucas K. Wagner University of Illinois at Urbana-Champaign
Correlation in correlated materials (mostly transition metal oxides) Lucas K. Wagner University of Illinois at Urbana-Champaign Understanding of correlated materials is mostly phenomenological FN- DMC
More informationSelf-consistent GW and higher-order calculations of electron states in metals
PHYSICAL REVIEW B VOLUME 54, NUMBER 11 15 SEPTEMBER 1996-I Self-consistent GW and higher-order calculations of electron states in metals Eric L. Shirley National Institute of Standards and Technology,
More informationUnderstanding the anomalous water optical absorption from large-scale first-principles simulations
Understanding the anomalous water optical absorption from large-scale first-principles simulations W.G. Schmidt 1, S. Blankenburg 1,S.Wippermann 1,A.Hermann 2,P.H. Hahn 3,M.Preuss 3,K.Seino 3,andF.Bechstedt
More informationJ. Paier, M. Marsman, G. Kresse, Kerstin Hummer. Computational Materials Physics Faculty of Physics University of Vienna. Funded by the Austrian FWF
J. Paier, M. Marsman, G. Kresse, Kerstin Hummer Computational Materials Physics Faculty of Physics University of Vienna Funded by the Austrian FWF Accurate calculation of optical absorption and electron
More information