Spectroscopy of nanostructures: from optics to transport
|
|
- Reynold Hill
- 5 years ago
- Views:
Transcription
1 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, San Sebastián, Spain bio.ehu.es E mail: angel.rubio@.ehu.es
2 OUTLINE Introduction: Framing the lecture: spectroscopies Excitations; response concepts Application to finite systems: Linear Response applications : small clusters, phenolates and porphyrines Photovoltaic applications: simple hybrid system Electronic transport Concepts in molecular transport
3 Physical Processes: Spectroscopies
4 Physical Processes: Spectroscopies
5 Photoexcitation and relaxation Time-dependent phenomena!
6
7 Electronic properties of a many body system Excited states Scheme Ground state DFT density n(r) yes, LDA, GGA's Corrections to KS eigenvalues? TDDFT n(r,t) and/or j(r,t) Yes, non-linear phenomena and time-resolved spectroscopies MBPT G1, total energy G2 QM See review: yes Disadvantages XC-func. (r,r') (w) dependence Quasiparticle excitations Comput. IP and EA optical absorption yes, in some cases! G. Onida, L. Reining and AR, Rev. Mod. Phys. 74, 601 (2002)
8 Density Functional versus Many body perturbation theory ground state What about excited-state properties: electronion dynamics, spectroscopies
9 Can we calculate spectra with DFT?
10 What is a spectrum?
11 Vinduced = n v + fxc n Hartree
12
13
14 Beyond DFT Im [ ] ~ vc <v D c> 2 (Ec-Ev- ) Im [ ] ~ s vc <v D c>avc S 2 ( S ) Bethe-Salpeter eqn:
15 Time Dependent Density Functional Theory (Runge and Gross 1984): All observables are functionals of the TD density One-to-one correspondence between the time-dependent density and the external potential, v(r,t) <------> (r,t)? Same timedependent density n(r,t) Time-Dependent Density Functional Theory, Lecture Notes in Physics, Vol. 706 (Springer, Berlin, 2006)
16 Time Dependent Density Functional Theory (Runge and Gross 1984): All observables are functionals of the TD density One-to-one correspondence between the time-dependent density and the external potential, v(r,t) <------> (r,t) d i ℏ =H dt 2 d i ℏ i=h KS [ { j } ] i, i=1, N dt? 2 ℏ e H KS = i A Axc V external V hartree V exchange V correlation 2m cℏ Time-Dependent Density Functional Theory, Lecture Notes in Physics, Vol. 706 (Springer, Berlin, 2006)
17
18 Linear Response TDDFT does the job for you!!! Vext however the KS system Veff = 0 0 v f x c 0 r,r ', w = ij f j f i ci r j r i r ' cj r ' i j w V x c r, f xc r, r ', = n r,
19 How to solve the linear response equations (1) Sum over states: 0 r,r ', w = ij f j f i ci r j r i r ' cj r ' i j w = 0 0 v f xc [1 v f xc 0 ] =0 Cassida's approach
20 How to solve the linear response equations (2) Time propagation Propagation Scheme: Apply a perturbation of the form vext (r,t) = z (t) to the ground state of the system + At t = 0 the Kohn-Sham orbitals are (r,t=0+)= eikz (r ) Propagate these KS wave-functions for a (in)finite time. The dynamical polarizability can be obtained from k -1 z
21 How to solve the linear response equations (3) Density Functional Perturbation Theory
22 Optical Spectroscopy optical gap transport gap photoemision (QP) gap
23 Optical response:
24 Absorption Spectra of p Nitrophenolate Ions in Vacuo and in Solution serve as donor acceptor molecules Steen Bronsted Nielsen et al, ChemPhysChem (2009)
25 Absorption Spectra of p Nitrophenolate Ions in Vacuo and in Solution HOMO 1 Absorption / arb. units W avelength / nm LUMO Fluctuations due to planar-non planar geometries ~ ev (2 and 4 are not planar in DFT) CT is slightly favor by torsion of phenyl rings Steen Bronsted Nielsen et al, ChemPhysChem (in press 2009)
26 Absorption Spectra of p Nitrophenolate Ions in Vacuo and in Solution O NO2 S1 h O S0 O NO 2 NO2 From blue to red: in vacuo they cover the full visible whereas in solution they absorb in a narrow energy region The solvent shift is mainly due to counter ion and H-bond interactions, then the results do not correlate with solvent polarity
27 Towards the color of plants:
28 Towards the color of plants: The real Chlorophyll molecule
29 Towards the color of plants: The real Chlorophyll molecule
30 Towards the color of plants: The real Chlorophyll molecule
31 Photovoltaics Hybrids Grätzel cells
32 CT: Photo-excitation of the lightharvesting carotenoid-porphyrin-c60? N. Spallanzine et al, J. Phys. Chem. B, 2009, 113 (2009)
33 Photo-excitation of the light-harvesting carotenoid-porphyrin-c60
34 Carotenoid-porphyrin-C60 photodynamics Charge on the C60 Dynamical ions Clamped ions Clamped ions
35 35 Quantum Transport Ab-initio model Non-equilibrium Quantum Mechanics Many-body problem Thanks to R. Godby I(t)=I([U]); Conductance G=I/U for steady state
36 Applying a bias voltage Current: (Landauer)! Molecular DOS The bias can affect the HOMO-LUMO gap The bias can affect the resonance width These effects must be taken into account to describe the IV
37 37 Experiments & modelling Experiments: Octanedithiol/Au: R 900 MΩ [X. D. Cui et al., Science (2001).] Benzene-di-amin/Au: R 2 MΩ [Quek, Nano Lett. (2007).] Benzene-di-thiol/Au: R 18±12 MΩ [M. A. Reed et al. Science (1997).] H2/Pt: G 0.95 G0 ( 1/(13 kω)) [R.H.M.Smit et al. Nature (2002).] Theory Density Functional Theory + NEGF: for G G0 generally good for G << G0 poor e.g. G G0 for Benzene-di-amin/Au [Quek, Nano Lett. (2007).] X. D. Cui et al. Science, Vol 294, (2001)
38 LEVEL ALIGNMENT, Dispersion forces VdW Supramolecular chemistry Biophysics... Aromatic molecules on Cu(110) Molecular Transport N. Atodiresei, S.Blugel et al, PRL 102, (2009) See the talk of P. Rinke for CO on surfaces
39 MOLECULAR TRANSPORT : LEVEL ALIGNMENT
40
41
42 Molecular Transport in TDDFT G. Stefanucci, S. Kurth, AR and E.K.U Gross "Molecular electronics: analysis, design, and simulation", J. Seminario, ed(s), Elsevier Series on Theoretical and Computational Chemistry (2007); PRB (2005)
43
44
45 Example: Electron pumping Device which generates a net current between two electrodes (with NO static bias) by applying a timedependent potential in the device region Recent experimental realization : Pumping through carbon nanotube by surface acoustic waves on piezoelectric surface (Leek et al, PRL 95, (2005)) G. Stefanuci, S. Kurth, AR and E.K.U. Gross; PRB (2008)
46 Example: Electron pumping net current in the device by applying a TD potential to the device region Realisation: pumping in C nanotubes using surface acustic waves (Archimidean screw, ca. 250 bc) G. Stefanuci, S. Kurth, AR and E.K.U. Gross; PRB (2007)
47 OUTLOOK/PERSPECTIVE TDDFT is a powerful tool to handle the combined dynamics of electron/ion in response to external electromagnetic fields of nanostructures, biological molecules and extended systems. Ehrenfest dynamics provides valuable insight but with limitations Speed-up using a new Lagrangian formulation similar to CP The optics of low-dimensional structures is dominated by excitons Environment and T effects are important Work to be done: Memory effects l Dissipation ; lifetimes ; de-coherence Spatial non-locality: Charge-transfer excitations; Non-adiabatic effects in excite state ion dynamics (related to geometrical phases)
48 !!!! yo u k an Th For more details see:
Excited 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 informationQuantum Transport Beyond the Independent-Electron Approximation. Rex Godby
Quantum Transport Beyond the Independent-Electron Approximation 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 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 informationTime-Dependent Electron Localization Function! (TD-ELF)! GOAL! Time-resolved visualization of the breaking and formation of chemical bonds.!
Time-Dependent Electron Localization Function! (TD-ELF)! GOAL! Time-resolved visualization of the breaking and formation of chemical bonds.! How can one give a rigorous mathematical meaning to chemical
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 informationMax Planck Institute for Microstructure Physics Theory Department
Max Planck Institute for Microstructure Physics Theory Department ANALYSIS AND CONTROL OF ELECTRON DYNAMICS K. Krieger, M. Hellgren, M. Odashima, D. Nitsche, A. Castañeda Medina In the mid eighties, Runge
More informationA. RUBIO Dept. de Fisica de Materiales, Univ. del Pais Vasco and Centro Mixto CSIC-UPV/EHU, Donostia, San Sebastian, Spain
united nations educational, scientific and cultural organization the abdus salam international centre for theoretical physics international atomic energy agency SMR 1564-3 SPRING COLLEGE ON SCIENCE AT
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 informationTime-dependent density functional theory
Time-dependent density functional theory E.K.U. Gross Max-Planck Institute for Microstructure Physics OUTLINE LECTURE I Phenomena to be described by TDDFT Some generalities on functional theories LECTURE
More informationLinear response theory and TDDFT
Linear response theory and TDDFT Claudio Attaccalite http://abineel.grenoble.cnrs.fr/ CECAM Yambo School 2013 (Lausanne) Motivations: +- hν Absorption Spectroscopy Many Body Effects!!! Motivations(II):Absorption
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 informationTime-dependent density functional theory (TDDFT)
Advanced Workshop on High-Performance & High-Throughput Materials Simulations using Quantum ESPRESSO ICTP, Trieste, Italy, January 16 to 27, 2017 Time-dependent density functional theory (TDDFT) Ralph
More informationTime-dependent density functional theory (TDDFT)
04/05/16 Hands-on workshop and Humboldt-Kolleg: Density-Functional Theory and Beyond - Basic Principles and Modern Insights Isfahan University of Technology, Isfahan, Iran, May 2 to 13, 2016 Time-dependent
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 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 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 informationAb-initio modeling of opto-electronic properties of molecules in solvents and in proximity to a semiconductor nanoparticle
Ab-initio modeling of opto-electronic properties of molecules in solvents and in proximity to a semiconductor nanoparticle Alain Delgado (a,b), Stefano Corni (b), Carlo Andrea Rozzi (b) Stefano Pittalis
More informationMBPT and TDDFT Theory and Tools for Electronic-Optical Properties Calculations in Material Science
MBPT and TDDFT Theory and Tools for Electronic-Optical Properties Calculations in Material Science Dott.ssa Letizia Chiodo Nano-bio Spectroscopy Group & ETSF - European Theoretical Spectroscopy Facility,
More informationSupplementary information
Supplementary information Quantum coherence controls the charge separation in a prototypical organic photovoltaic system Carlo Andrea Rozzi, Sarah Maria Falke 2, Nicola Spallanzani,3, Angel Rubio 4,5,
More informationAdvanced TDDFT PDF Created with deskpdf PDF Writer - Trial ::
Advanced TDDFT TDDFT Humanity has advanced, when it has advanced, not because it has been sober, responsible, and cautious, but because it has been playful, rebellious, and immature Tom Robbins US novelist
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 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 informationTime-dependent density functional theory : direct computation of excitation energies
CECAM Tutorial Electronic excitations and spectroscopies : Theory and Codes Lyon 007 Time-dependent density functional theory : direct computation of excitation energies X. Gonze Université Catholique
More informationAccuracy of adiabatic DFT calculations in the description of molecular dissociation at metal surfaces
Accuracy of adiabatic DFT calculations in the description of molecular dissociation at metal surfaces Ricardo Díez Muiño Centro de Física de Materiales, Centro Mixto CSIC-UPV/EHU San Sebastián (Spain)
More informationAdvanced TDDFT I: Memory and Initial-State Dependence
Advanced TDDFT I: Memory and Initial-State Dependence when the adiabatic approximation commits a crime Where were you at the time the photon was annihilated? I..um I just can t remember! V xc( r,t ) n(r,t)
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 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 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 informationExchange Correlation Functional Investigation of RT-TDDFT on a Sodium Chloride. Dimer. Philip Straughn
Exchange Correlation Functional Investigation of RT-TDDFT on a Sodium Chloride Dimer Philip Straughn Abstract Charge transfer between Na and Cl ions is an important problem in physical chemistry. However,
More informationCorrelated Light-Matter Interactions in Cavity Quantum Electrodynamics
Correlated in Cavity Quantum Electrodynamics [1] Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin [2] NanoBio Spectroscopy group and ETSF, Universidad del País Vasco, San Sebastián, Spain DPG Frühjahrstagung
More informationSolid-State Optical Absorption from Optimally-Tuned Time- Dependent Screened Range- Separated Hybrids
Solid-State Optical Absorption from Optimally-Tuned Time- Dependent Screened Range- Separated Hybrids Sivan Refaely-Abramson University of California, Berkeley; Lawrence Berkeley National Laboratory TDDFT
More informationTime-dependent quantum transport using TDDFT
Stefan Kurth 1. Universidad del País Vasco UPV/EHU, San Sebastián, Spain 2. IKERBASQUE, Basque Foundation for Science, Bilbao, Spain 3. European Theoretical Spectroscopy Facility (ETSF), www.etsf.eu Outline
More informationThe frequency-dependent Sternheimer equation in TDDFT
The frequency-dependent Sternheimer equation in TDDFT A new look into an old equation Miguel A. L. Marques 1 Centre for Computational Physics, University of Coimbra, Portugal 2 LPMCN, Université Claude
More informationNumerical Study of Materials for Optical Properties Predictions for Materials Design
Numerical Study of Materials for Optical Properties Predictions for Materials Design Sumitomo Chemical Co., Ltd. Tsukuba Research Laboratory Yasunari ZEMPO Masaya ISHIDA Nobuhiko AKINO Time dependent density
More informationSfb 658 Colloquium 11 May Part II. Introduction to Two-Photon-Photoemission (2PPE) Spectroscopy. Martin Wolf
Sfb 658 Colloquium 11 May 2006 Part II Introduction to Two-Photon-Photoemission (2PPE) Spectroscopy Martin Wolf Motivation: Electron transfer across interfaces key step for interfacial and surface dynamics
More informationAdvanced TDDFT II. Double Excitations in TDDFT
Advanced TDDFT II. Double Excitations in TDDFT 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 in TDDFT: Linear
More informationThe frequency-dependent Sternheimer equation in TDDFT
The frequency-dependent Sternheimer equation in TDDFT A new look into an old equation Miguel A. L. Marques 1 Centre for Computational Physics, University of Coimbra, Portugal 2 European Theoretical Spectroscopy
More informationFirst-Principles Modeling of Charge Transport in Molecular Junctions
First-Principles Modeling of Charge Transport in Molecular Junctions Chao-Cheng Kaun Research Center for Applied Sciences, Academia Sinica Department of Physics, National Tsing Hua University September
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 informationLecture 12. Electron Transport in Molecular Wires Possible Mechanisms
Lecture 12. Electron Transport in Molecular Wires Possible Mechanisms In Lecture 11, we have discussed energy diagrams of one-dimensional molecular wires. Here we will focus on electron transport mechanisms
More informationSpring College on Computational Nanoscience
2145-29 Spring College on Computational Nanoscience 17-28 May 2010 At the Fifth Rung of Jacob's Ladder: A Discussion of Exact Exchange plus Local- and Nonlocal-density Approximations to the Correlation
More informationNanotechnology and Solar Energy. Solar Electricity Photovoltaics. Fuel from the Sun Photosynthesis Biofuels Split Water Fuel Cells
Nanotechnology and Solar Energy Solar Electricity Photovoltaics Fuel from the Sun Photosynthesis Biofuels Split Water Fuel Cells Solar cell A photon from the Sun generates an electron-hole pair in a semiconductor.
More informationComputational Modeling of Molecular Electronics. Chao-Cheng Kaun
Computational Modeling of Molecular Electronics Chao-Cheng Kaun Research Center for Applied Sciences, Academia Sinica Department of Physics, National Tsing Hua University May 9, 2007 Outline: 1. Introduction
More informationBranislav K. Nikolić
First-principles quantum transport modeling of thermoelectricity in nanowires and single-molecule nanojunctions Branislav K. Nikolić Department of Physics and Astronomy, University of Delaware, Newark,
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 informationElectronic level alignment at metal-organic contacts with a GW approach
Electronic level alignment at metal-organic contacts with a GW approach Jeffrey B. Neaton Molecular Foundry, Lawrence Berkeley National Laboratory Collaborators Mark S. Hybertsen, Center for Functional
More informationTime-dependent density functional theory
Time-dependent density functional theory E.K.U. Gross Max-Planck Institute for Microstructure Physics OUTLINE LECTURE I Phenomena to be described by TDDFT LECTURE II Review of ground-state DFT LECTURE
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 informationTDDFT Explorations in Phase-Space. Neepa T. Maitra Hunter College and the Graduate Center of the City University of New York
TDDFT Explorations in Phase-Space Neepa T. Maitra Hunter College and the Graduate Center of the City University of New York TDDFT in Phase-Space Outline Why phase-space DFT? Some motivating examples and
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 informationExcitation Dynamics in Quantum Dots. Oleg Prezhdo U. Washington, Seattle
Excitation Dynamics in Quantum Dots Oleg Prezhdo U. Washington, Seattle Warwick August 27, 2009 Outline Time-Domain Density Functional Theory & Nonadiabatic Molecular Dynamics Quantum backreaction, surface
More informationTime Dependent Density Functional Theory. Francesco Sottile
Applications, limitations and... new frontiers Laboratoire des Solides Irradiés Ecole Polytechnique, Palaiseau - France European Theoretical Spectroscopy Facility (ETSF) Vienna, 19 January 2007 /55 Outline
More informationElectronic structures of one-dimension carbon nano wires and rings
IOP Publishing Journal of Physics: Conference Series 61 (2007) 252 256 doi:10.1088/1742-6596/61/1/051 International Conference on Nanoscience and Technology (ICN&T 2006) Electronic structures of one-dimension
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 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 information2D Materials with Strong Spin-orbit Coupling: Topological and Electronic Transport Properties
2D Materials with Strong Spin-orbit Coupling: Topological and Electronic Transport Properties Artem Pulkin California Institute of Technology (Caltech), Pasadena, CA 91125, US Institute of Physics, Ecole
More informationElectronic Structure: Density Functional Theory
Electronic Structure: Density Functional Theory S. Kurth, M. A. L. Marques, and E. K. U. Gross Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany (Dated:
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 informationTitle. I-V curve? e-e interactions? Conductance? Electrical Transport Through Single Molecules. Vibrations? Devices?
Electrical Transport Through Single Molecules Harold U. Baranger, Duke University Title with Rui Liu, San-Huang Ke, and Weitao Yang Thanks to S. Getty, M. Fuhrer and L. Sita, U. Maryland Conductance? I-V
More informationDENSITY FUNCTIONAL THEORY FOR NON-THEORISTS JOHN P. PERDEW DEPARTMENTS OF PHYSICS AND CHEMISTRY TEMPLE UNIVERSITY
DENSITY FUNCTIONAL THEORY FOR NON-THEORISTS JOHN P. PERDEW DEPARTMENTS OF PHYSICS AND CHEMISTRY TEMPLE UNIVERSITY A TUTORIAL FOR PHYSICAL SCIENTISTS WHO MAY OR MAY NOT HATE EQUATIONS AND PROOFS REFERENCES
More informationKey concepts in Density Functional Theory (I) Silvana Botti
From the many body problem to the Kohn-Sham scheme European Theoretical Spectroscopy Facility (ETSF) CNRS - Laboratoire des Solides Irradiés Ecole Polytechnique, Palaiseau - France Temporary Address: Centre
More informationTheoretical spectroscopy beyond quasiparticles
A direct approach to the calculation of many-body Green s functions: Theoretical spectroscopy beyond quasiparticles Lucia Reining Palaiseau Theoretical Spectroscopy Group Palaiseau Theoretical Spectroscopy
More informationSupplementary information
Supplementary information Vibrational coherence transfer in an electronically decoupled molecular dyad F. Schweighöfer 1, L. Dworak 1, M. Braun 1, M. Zastrow 2, J. Wahl 1, I. Burghardt 1, K. Rück-Braun
More informationUntangling Excitation Energy Transfer for the LHC-II complex from Full First-Principles Calculations.
Untangling Excitation Energy Transfer for the from Full First-Principles Calculations. Joaquim Jornet-Somoza, Joseba Alberdi-Rodríguez, Bruce Milne, Xavier Andrade, Miguel A. L. Marques, Fernando Nogueira,
More informationElectronic and optical properties of PAH families: a (time-dependent) DFT study
Electronic and optical properties of PAH families: a (time-dependent) DFT study Giancarlo Cappellini1 Giuliano Malloci 1 1 Alessandro Mattoni1 Giacomo Mulas2 CNR-IOM 2 SLACS UniCA Cagliari Cagliari SIF-L'Aquila
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 informationIntro to ab initio methods
Lecture 2 Part A Intro to ab initio methods Recommended reading: Leach, Chapters 2 & 3 for QM methods For more QM methods: Essentials of Computational Chemistry by C.J. Cramer, Wiley (2002) 1 ab initio
More informationSupporting information for: Novel Excitonic Solar Cells in Phosphorene-TiO 2. Heterostructures with Extraordinary Charge. Separation Efficiency
Supporting information for: Novel Excitonic Solar Cells in Phosphorene-TiO 2 Heterostructures with Extraordinary Charge Separation Efficiency Liujiang Zhou,,, Jin Zhang,, Zhiwen Zhuo, Liangzhi Kou, Wei
More informationQuantum chemical studies on the structures of some heterocyclic azo disperse dyes
Quantum chemical studies on the structures of some heterocyclic azo disperse dyes Nesrin Tokay, a* Zeynel Seferoğlu, b Cemil Öğretir, c and Nermin Ertan b a Hacettepe University, Faculty of Science, Chemistry
More informationDavid Tománek. Michigan State University.
Designing Carbon-Based Nanotechnology on a Supercomputer David Tománek Michigan State University tomanek@msu.edu http://www.pa.msu.edu/~tomanek Acknowledgements Gianaurelio Cuniberti, Yoshiyuki Miyamoto,
More informationQuantum Continuum Mechanics for Many-Body Systems
Workshop on High Performance and Parallel Computing Methods and Algorithms for Materials Defects, 9-13 February 2015 Quantum Continuum Mechanics for Many-Body Systems J. Tao 1,2, X. Gao 1,3, G. Vignale
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 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 informationModeling Ultrafast Deactivation in Oligothiophenes via Nonadiabatic Dynamics
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2015 Supplementary Data for Modeling Ultrafast Deactivation in Oligothiophenes via Nonadiabatic
More informationth International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods January 2011
2220-4 15th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods 13-15 January 2011 Computational study of optical and structural properties of an organic
More informationElectrical Transport in Nanoscale Systems
Electrical Transport in Nanoscale Systems Description This book provides an in-depth description of transport phenomena relevant to systems of nanoscale dimensions. The different viewpoints and theoretical
More informationA proposed family of variationally correlated first-order density matrices for spin-polarized three-electron model atoms
J Math Chem 013) 51:763 773 DOI 10.1007/s10910-01-0113-8 ORIGINAL PAPER A proposed family of variationally correlated first-order density matrices for spin-polarized three-electron model atoms Ali Akbari
More informationIndependent electrons in an effective potential
ABC of DFT Adiabatic approximation Independent electrons in an effective potential Hartree Fock Density Functional Theory MBPT - GW Density Functional Theory in a nutshell Every observable quantity of
More informationElectronic excitations in thin metallic films
NanoSpain Conference00, Malaga(Spain) Electronic excitations in thin metallic films,,,, 3,3, 4 V. Despoja, J. P. Echeverry, E. V. Chulkov, V. M. Silkin Donostia International Physics Center (DIPC), P.
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 informationDFT-TDDFT Computational Study of Three Different Chlorophyllous as Dye sensitized solar cells (DSSCs)
DFT-TDDFT Computational Study of Three Different Chlorophyllous as Dye sensitized solar cells (DSSCs) Rahmatollah Rahimi 1, *, Mahboube Rabbani 1, Rahim Rahimi 2, Morteza Moghimi Waskasi 1 Rahimi_rah@iust.ac.ir
More informationNonadiabatic Molecular Dynamics with Kohn-Sham DFT: Modeling Nanoscale Materials. Oleg Prezhdo
Nonadiabatic Molecular Dynamics with Kohn-Sham DFT: Modeling Nanoscale Materials Oleg Prezhdo CSCAMM Mar 11, 2010 Outline Nonadiabatic MD with Kohn-Sham DFT Advantages & Validity Quantum Backreaction &
More informationUltra-fast response of nano-carbons under dynamical strong electric field
Ultra-fast response of nano-carbons under dynamical strong electric field Yoshiyuki Miyamoto NEC Nano Electronics Res. Labs. Acknowledgements Dr. Nakamura (RIST, Tokyo) Prof. Tománek (Michigan Univ.) Prof.
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 informationΨ t = ih Ψ t t. Time Dependent Wave Equation Quantum Mechanical Description. Hamiltonian Static/Time-dependent. Time-dependent Energy operator
Time Dependent Wave Equation Quantum Mechanical Description Hamiltonian Static/Time-dependent Time-dependent Energy operator H 0 + H t Ψ t = ih Ψ t t The Hamiltonian and wavefunction are time-dependent
More informationIV. Calculations of X-ray Spectra in Real-space and Real-time. J. J. Rehr
TIMES Lecture Series SLAC-Stanford U March 2, 2017 IV. Calculations of X-ray Spectra in Real-space and Real-time J. J. Rehr Calculations of X-ray Spectra in Real-space and Real-time Goal: Real-space, real
More informationOptical Properties of Solid from DFT
Optical Properties of Solid from DFT 1 Prof.P. Ravindran, Department of Physics, Central University of Tamil Nadu, India & Center for Materials Science and Nanotechnology, University of Oslo, Norway http://folk.uio.no/ravi/cmt15
More informationVibronic quantum dynamics of exciton relaxation/trapping in molecular aggregates
Symposium, Bordeaux Vibronic quantum dynamics of exciton relaxation/trapping in molecular aggregates Alexander Schubert Institute of Physical and Theoretical Chemistry, University of Würzburg November
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 informationTime resolved optical spectroscopy methods for organic photovoltaics. Enrico Da Como. Department of Physics, University of Bath
Time resolved optical spectroscopy methods for organic photovoltaics Enrico Da Como Department of Physics, University of Bath Outline Introduction Why do we need time resolved spectroscopy in OPV? Short
More informationWelcome to the TSRC School on TDDFT!
Welcome to the TSRC School on TDDFT! https://goo.gl/db8fzj Telluride Science Research Center Christine Isborn, University of California at Merced, cisborn@ucmerced.edu NeepaMaitra, Hunter College City
More informationCurrent-density functional theory of the response of solids
PHYSICAL REVIEW B 68, 045109 2003 Current-density functional theory of the response of solids Neepa T. Maitra, Ivo Souza, and Kieron Burke Department of Chemistry and Chemical Biology and Department of
More informationRandom-phase approximation and beyond for materials: concepts, practice, and future perspectives. Xinguo Ren
Random-phase approximation and beyond for materials: concepts, practice, and future perspectives Xinguo Ren University of Science and Technology of China, Hefei USTC-FHI workshop on frontiers of Advanced
More informationQuantum Electrodynamical TDDFT: From basic theorems to approximate functionals
Quantum Electrodynamical TDDFT: From basic theorems to approximate functionals Ilya Tokatly NanoBio Spectroscopy Group - UPV/EHU San Sebastiàn - Spain IKERBASQUE, Basque Foundation for Science - Bilbao
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 informationOptical properties of nanostructures from time-dependent density functional theory
Optical properties of nanostructures from time-dependent density functional theory Alberto Castro Departamento de Física Teórica, Universidad de Valladolid, E-47011 Valladolid (Spain) and Donostia International
More informationAn ab initio approach to electrical transport in molecular devices
INSTITUTE OF PHYSICSPUBLISHING Nanotechnology 13 (00) 1 4 An ab initio approach to electrical transport in molecular devices NANOTECHNOLOGY PII: S0957-4484(0)31500-9 JJPalacios 1,ELouis 1,AJPérez-Jiménez,ESanFabián
More informationCharge transfer in Carbon Nanotubes (?)
Charge transfer in Carbon Nanotubes (?) ESDG 13 Feb 2013 Robert Bell, Arash Mostofi d in the literature. es of over-idealised actions present in ron transport in dispersion interactions which is assumed
More informationtunneling theory of few interacting atoms in a trap
tunneling theory of few interacting atoms in a trap Massimo Rontani CNR-NANO Research Center S3, Modena, Italy www.nano.cnr.it Pino D Amico, Andrea Secchi, Elisa Molinari G. Maruccio, M. Janson, C. Meyer,
More information