Time-dependent density functional perturbation theory
|
|
|
- Elwin Williamson
- 5 years ago
- Views:
Transcription
1 Time-dependent density functional perturbation theory Iurii Timrov and Tommaso Gorni SISSA Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy Advanced Quantum ESPRESSO developers' meeting: linear response ICTP, Trieste, Italy 19 January 2016
2 Outline 1. Introduction to the TDDFPT module of QE 2. Absorption spectroscopy for finite systems 3. Electron energy loss spectroscopy for periodic systems 4. Conclusions
3 Outline 1. Introduction to the TDDFPT module of QE 2. Absorption spectroscopy for finite systems 3. Electron energy loss spectroscopy for periodic systems 4. Conclusions
4 Developers of the TDDFPT module Stefano Baroni (2004 present), coordinator Ralph Gebauer (2004 present) Brent Walker ( ) Dario Rocca ( ) Baris Malcioglu ( ) Simon Binnie ( ) Xiaochuan Ge (2010 present) Iurii Timrov (2010 present) Tommaso Gorni ( present) The timing is approximate.
5 Schematic illustration of the dependencies What is now TDDFPT PHonon PWscf
6 Schematic illustration of the dependencies What is now TDDFPT What is desired... PHonon TDDFPT PHonon Linear-response module PWscf PWscf
7 Components of the TDDFPT module TDDFPT Absorption spectroscopy turbotddft Electron energy loss spectroscopy turboeels These two codes are strongly interleaved and reside in the same repository, namely TDDFPT/src.
8 Components of the TDDFPT module TDDFPT Absorption spectroscopy turbotddft Electron energy loss spectroscopy turboeels These two codes are strongly interleaved and reside in the same repository, namely TDDFPT/src.
9 Outline 1. Introduction to the TDDFPT module of QE 2. Absorption spectroscopy for finite systems 3. Electron energy loss spectroscopy for periodic systems 4. Conclusions
10 Absorption spectroscopy turbotddft Liouville-Lanczos approach turbo_lanczos.x Casida-Davidson approach turbo_davidson.x
11 Bibliography 1. B. Walker, R. Gebauer, Ultrasoft pseudopotentials in time-depepndent density-functional theory, J. Chem. Phys. 127, (2007). 2. D. Rocca, R. Gebauer, Y. Saad, and S. Baroni, Turbo charging time-dependent density-functional theory with Lanczos chains, J. Chem. Phys. 128, (2008). 3. O. Malcioglu, R. Gebauer, D. Rocca, and S. Baroni, turbotddft A code for the simulation of molecular spectra using the Liouville-Lanczos approach to TDDFPT, Comp. Phys. Comm. 182, 1744 (2011). 4. S. Baroni and R. Gebauer, 'The Liouville-Lanczos approach to TDDFPT' in 'Fundamentals of TDDFT', Springer, Berlin (2012). 5. X. Ge, S. Binnie, D. Rocca, R. Gebauer, and S. Baroni, turbotddft 2.0 Hybrid functionals and new algorithms within TDDFPT, Comp. Phys. Comm. 185, 2080 (2014). 6. I. Timrov, O. Andreussi, A. Biancardi, N. Marzari, and S. Baroni, Self-consistent continuum solvation for optical absorption of complex molecular systems in solution, J. Chem. Phys. 142, (2015).
12 Restrictions of the turbotddft code
13 Absorption spectroscopy turbotddft Liouville-Lanczos approach turbo_lanczos.x Casida-Davidson approach turbo_davidson.x
14 Liouville-Lanczos approach: basic equations Coupled linear-response TDDFPT equations (resonant and anti-resonant): perturbation These equations can be re-written as a quantum Liouville equation: interaction terms Absorption coefficient is computed as: Lanczos algorithm is used to solve recursively quantum Liouville equation in the standard batch representation. This allows us to avoid inversions and multiplications of large matrices.
15 Liouville-Lanczos approach: implementation perturbation TDDFPT/lr_dvpsi_e.f90 (analogue of PH/dvpsi_e.f90) External electric field inducing a dipole moment: PH/commutator_Hx_psi.f90 Projector on empty states: S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001) No empty states! PH/orthogonalize.f90
16 Liouville-Lanczos approach: implementation TDDFPT/lr_apply_liouvillian.f90
17 Liouville-Lanczos approach: implementation TDDFPT/lr_apply_liouvillian.f90 PW/h_psi.f90 PH/dv_of_drho.f90 TDDFPT/lr_calc_dens.f90
18 Liouville-Lanczos approach: SBR In the actual implementation of the Liouville-Lanczos approach, the so called standard batch representation (SBR) is used (rotation of 45 degrees): In the SBR, the matrix linear-response equation have a block-diagonal form: This allows us to decrease the number of operations by a factor of 2. D. Rocca, R. Gebauer, Y. Saad, and S. Baroni, J. Chem. Phys. 128, (2008).
19 Liouville-Lanczos approach: Lanczos algorithm Iterative (recursive) solver of the matrix linear-response equation in SBR. Tridiagonal matrix is generated TDDFPT/lr_lanczos.f90 Post-processing calculation of the absorption coefficient at various frequencies: TDDFPT/tools/lr_calculate_spectrum.f90 Two flavors of the Lanczos algorithm: Non-Hermitian Pseudo-Hermitian (2 times faster) coefficients are computed on the fly
20 Liouville-Lanczos approach: ultrasoft case PW/h_psi.f90 PW/s_psi.f90 PW/newq TDDFPT/sm1_psi.f90 TDDFPT/lr_ortho.f90 B. Walker and R. Gebauer, JCP 127, (2007) TDDFPT/lr_dvpsi_e.f90 PH/commutator_Hx_psi.f90 PH/orthogonalize.f90 PH/cgsolve_all.f90 PW/compute_qdipol.f90 PH/adddvepsi_us.f90 J. Tobik and A. Dal Corso, JCP 120, 9934 (2004).
21 Liouville-Lanczos approach: ultrasoft case The response charge-density reads: TDDFPT/lr_calc_dens.f90 The projector on empty states: TDDFPT/lr_ortho.f90 (analogue of PH/orthogonalize.f90) B. Walker and R. Gebauer, JCP 127, (2007)
22 Liouville-Lanczos approach: hybrid functionals In hybrid functionals, a fraction of the local exchange potential is replaced by the same fraction of the non-local exact-exchange (EXX) potential (e.g. in PBE0, ). PW/exx.f90 TDDFPT/lr_exx_kernel.f90 X. Ge, S. Binnie, D. Rocca, R. Gebauer, S. Baroni, Comp. Phys. Commun. 185, 2080 (2014).
23 Liouville-Lanczos approach + Inclusion of the environmental effects is very important for the correct prediction of the optical properties of the molecular systems. explicit solvent continuum solvent (atomistically resolved) (homogeneous dielectric medium) inside of the cavity there is vacuum outside of the cavity there is a dielectric medium with a dielec. constant of the solvent O. Andreussi, I. Dabo, N. Marzari, J. Chem. Phys. 136, (2012).
24 Liouville-Lanczos approach + turbotddft code is interfaced with the Environ module. Environ/solvent.f90 Environ/solvent_tddfpt.f90 In the present implementation (QE 5.3.0), Environ-related routines in TDDFPT are inside of the #ifdef ENVIRON #endif condition. In the future releases, Environ-related routines in TDDFPT are planned to be patched as e.g. in PW. I. Timrov, O. Andreussi, A. Biancardi, N. Marzari, and S. Baroni, J. Chem. Phys. 142, (2015).
25 Absorption spectroscopy turbotddft Liouville-Lanczos approach turbo_lanczos.x Casida-Davidson approach turbo_davidson.x
26 Casida-Davidson approach: basic equations Coupled linear-response TDDFPT equations (resonant and anti-resonant): These equations can be re-written as Casida's matrix equation: interaction terms where and Davidson algorithm is used to solve the Casida's equations and to obtain the eigenvalues of the Liouvillian, which are used for a calculation of the absorption coefficient. X. Ge, S. Binnie, D. Rocca, R. Gebauer, and S. Baroni, Comput. Phys. Commun. 185, 2080 (2014).
27 Casida-Davidson approach The turbo_davidson.x code supports the same features as the turbo_lanczos.x code: (i.e. ultrasoft implementation, hybrid functionals, Environ, etc.). All Davidson subroutines are collected in one module TDDFPT/lr_dav_routines.f90 The dependencies of turbo_davidson.x on PW and PHonon codes are the same as of turbo_lanczos.x. The details of the theory about the Casida-Davidson approach can be found here: X. Ge, PhD thesis Seeing colors with TDDFT, SISSA (2013).
28 Absorption spectroscopy turbotddft Liouville-Lanczos approach Casida-Davidson approach turbo_lanczos.x turbo_davidson.x!!!
29 Outline 1. Introduction to the TDDFPT module of QE 2. Absorption spectroscopy for finite systems 3. Electron energy loss spectroscopy for periodic systems 4. Conclusions
30 Components of the TDDFPT module TDDFPT Absorption spectroscopy turbotddft Electron energy loss spectroscopy turboeels These two codes are strongly interleaved and reside in the same repository, namely TDDFPT/src.
31 Restrictions of the turboeels code Linear response regime General k points algorithm. No gamma_only tricks. Supports NC and US pseudopotentials. No PAW. Hybrid functionals are not supported. Adiabatic XC kernels only. Unpolarized (nspin=1) and noncollinear (noncolin=.true.) cases are supported, while the collinear case (nspin=2) is not. Relativistic effects (spin-orbit coupling) are supported, but only with norm-conserving pseudopotentials. Parallelization: PWs, k points.
32 Electron energy loss spectroscopy (EELS) Inelastic scattering of incoming electrons - transferred momentum - energy loss Perturbation: incoming electrons (plane waves) Use of lattice-periodicity Use of time-reversal symmetry Use of monochromatic decomposition wrt q Single-particle excitations and collective excitations (plasmons) I. Timrov, PhD thesis, École Polytechnique (LSI), France (2013). I. Timrov, N. Vast, R. Gebauer, and S. Baroni, PRB 88, (2013); ibid. 91, (2015).
33 Liouville-Lanczos approach for EELS: basic equations Coupled linear-response TDDFPT equations (resonant and anti-resonant): interaction terms perturbation These equations can be re-written as a quantum Liouville equation: Susceptibility Loss function:
34 Liouville-Lanczos approach for EELS: implementation perturbation TDDFPT/lr_dvpsi_eels.f90 PH/orthogonalize.f90 Projector on empty states: Non-SCF calculation at k+q is needed TDDFPT/lr_setup_nscf.f90 (analogue of PH/set_defaults_pw.f90) S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, RMP. 73, 515 (2001). No empty states! TDDFPT/lr_run_nscf.f90 (analogue of PH/run_nscf.f90)
35 Liouville-Lanczos approach for EELS: implementation perturbation TDDFPT/lr_dvpsi_eels.f90 Different ordering of the G vectors PH/cft_wave.f90 Inverse Fourier (+1) or Fourier (-1) transform of a wavefunction +1 : order as k+g -1 : order as k+q+g
36 Liouville-Lanczos approach for EELS: implementation TDDFPT/lr_apply_liouvillian_eels.f90
37 Liouville-Lanczos approach for EELS: implementation TDDFPT/lr_apply_liouvillian_eels.f90 TDDFPT/lr_dv_of_drho_eels.f90 TDDFPT/lr_calc_dens_eels.f90 PH/h_psiq.f90
38 Liouville-Lanczos approach for EELS: implementation In the actual implementation of the Liouville-Lanczos approach for EELS, the standard batch representation (SBR) is used (as in turbotddft). In the turboeels code the same Lanczos algorithm is used as in turbotddft. TDDFPT/lr_lanczos.f90 TDDFPT/tools/lr_calculate_spectrum.f90 Use of the symmetry of the small group of q TDDFPT/lr_sym_eels.f90 (analogue of PH/symdvscf.f90) TDDFPT/lr_psym_eels.f90 (analogue of PH/psymdvscf.f90) TDDFPT/lr_smallgq.f90 (analogue of PH/smallg_q, PH/smallgq) Description of the turboeels code can be found here: I. Timrov, N. Vast, R. Gebauer, and S. Baroni, Comput. Phys. Commun. 196, 460 (2015).
39 Liouville-Lanczos approach for EELS: spin-orbit coupling The turboeels code supports spin-orbit coupling, but only with normconserving pseudopotentials. Two-component spinor wavefunctions Contains the spin-orbit coupling term Non-collinear case Requires fully relativistic PP's PH/apply_dpot.f90 PH/addusdbec_nc.f90 PH/set_dbecsum_nc
40 Liouville-Lanczos approach for EELS: ultrasoft case PH/h_psiq.f90 PH/newdq.f90 PH/adddvscf.f90 TDDFPT/sm1_psi.f90 TDDFPT/lr_addus_dvpsi.f90 PH/orthogonalize.f90 I. Timrov, T. Gorni, A. Dal Corso, N. Vast, S. Baroni, et al. (unpublished).
41 Liouville-Lanczos approach for EELS: ultrasoft case The response charge-density reads: TDDFPT/lr_calc_dens_eels.f90 (analogue of PH/incdrhoscf.f90) PH/addusdbec.f90 TDDFPT/lr_addusddens.f90 (analogue of PH/addusddens.f90) I. Timrov, T. Gorni, A. Dal Corso, N. Vast, S. Baroni, et al. (unpublished).
42 Perspectives Generalization of TDDFPT to magnetic systems (magnons) Generalization of the turboeels code to hybrid functionals (excitons) Thank you for your attention!
Update on linear-response TDDFPT codes
1/15 Update on linear-response TDDFPT codes Iurii Timrov SISSA Scuola Internazionale Superiore di Studi Avantazi, Trieste, Italy QUANTUM ESPRESSO developers meeting 14 January 2015 2/15 Outline 1. Absorption
th 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
Time-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
Tutorial on DFPT and TD-DFPT: calculations of phonons and absorption spectra
Tutorial on DFPT and TD-DFPT: calculations of phonons and absorption spectra Iurii Timrov SISSA Scuola Internazionale Superiore di Studi Avanzati, Trieste Italy itimrov@sissa.it Computer modelling of materials
Time-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
DENSITY-FUNCTIONAL PERTURBATION THEORY GOES TIME-DEPENDENT
DOI:10.1478/C1A0802001 Atti dell Accademia Peloritana dei Pericolanti Classe di Scienze Fisiche, Matematiche e Naturali Vol. LXXXVI, C1A0802001 (2008) Adunanza del 29 novembre 2007 DENSITY-FUNCTIONAL PERTURBATION
Non-linear optics, k p perturbation theory, and the Sternheimer equation
Non-linear optics, k p perturbation theory, and the Sternheimer equation David A. Strubbe Department of Materials Science and Engineering Massachusetts Institute of Technology, Cambridge, MA Formerly Department
The Plane-wave Pseudopotential Method
The Plane-wave Pseudopotential Method k(r) = X G c k,g e i(g+k) r Chris J Pickard Electrons in a Solid Nearly Free Electrons Nearly Free Electrons Nearly Free Electrons Electronic Structures Methods Empirical
quantum ESPRESSO stands for Quantum open-source Package for Research in Electronic Structure, Simulation, and Optimization
The quantum ESPRESSO distribution The IOM-DEMOCRITOS center of Italian CNR is dedicated to atomistic simulations of materials, with a strong emphasis on the development of high-quality scientific software
Spin dynamics from time-dependent density functional perturbation theory
Spin dynamics from time-dependent density functional perturbation theory ferent computational reuirements. TDDFT is numerically way less demanding than MBPT, particularly when adopting the adiabatic local
The Quantum ESPRESSO Software Distribution
The Quantum ESPRESSO Software Distribution Updated March 2018 This document introduces to the philosophy of Quantum ESPRESSO and describes its main features and capabilities. Further information can be
Electron energy loss spectroscopy (EELS)
Electron energy loss spectroscopy (EELS) Phil Hasnip Condensed Matter Dynamics Group Department of Physics, University of York, U.K. http://www-users.york.ac.uk/~pjh503 Many slides courtesy of Jonathan
The Quantum ESPRESSO Software Distribution
The Quantum ESPRESSO Software Distribution The DEMOCRITOS center of Italian INFM is dedicated to atomistic simulations of materials, with a strong emphasis on the development of high-quality scientific
Polarizable Continuum Model Implementation in the Octopus code
Polarizable Continuum Model Implementation in the Octopus code Alain Delgado, Carlo Andrea Rozzi, Stefano Corni S3 Center, CNR Institute of Nanoscience, Modena, Italy. Outline 1- The basics of the Polarizable
Turbo charging time-dependent density-functional theory with Lanczos chains
Turbo charging time-dependent density-functional theory with Lanczos chains Dario Rocca, 1, 2, Ralph Gebauer, 3, 2 Yousef Saad, 4 and Stefano Baroni 1, 2 1 SISSA Scuola Internazionale Superiore di Studi
MODULE 2: QUANTUM MECHANICS. Practice: Quantum ESPRESSO
MODULE 2: QUANTUM MECHANICS Practice: Quantum ESPRESSO I. What is Quantum ESPRESSO? 2 DFT software PW-DFT, PP, US-PP, PAW http://www.quantum-espresso.org FREE PW-DFT, PP, PAW http://www.abinit.org FREE
Linear-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
Comparing the Efficiency of Iterative Eigenvalue Solvers: the Quantum ESPRESSO experience
Comparing the Efficiency of Iterative Eigenvalue Solvers: the Quantum ESPRESSO experience Stefano de Gironcoli Scuola Internazionale Superiore di Studi Avanzati Trieste-Italy 0 Diagonalization of the Kohn-Sham
Supporting Information. Intrinsic Lead Ion Emissions in Zero-dimensional Cs 4 PbBr 6 Nanocrystals
Supporting Information Intrinsic Lead Ion Emissions in Zero-dimensional Cs 4 PbBr 6 Nanocrystals Jun Yin, 1 Yuhai Zhang, 1 Annalisa Bruno, 2 Cesare Soci, 2 Osman M. Bakr, 1 Jean-Luc Brédas, 3,* Omar F.
X-ray absorption spectroscopy.
X-ray absorption spectroscopy www.anorg.chem.uu.nl/people/staff/frankdegroot/ X-ray absorption spectroscopy www.anorg.chem.uu.nl/people/staff/frankdegroot/ Frank de Groot PhD: solid state chemistry U Nijmegen
arxiv:cond-mat/ v1 5 Nov 2003
On-surface and Subsurface Adsorption of Oxygen on Stepped Ag(210) and Ag(410) Surfaces A. Kokalj a,b, N. Bonini a, A. Dal Corso a, S. de Gironcoli a and S. Baroni a arxiv:cond-mat/0311093v1 5 Nov 2003
Yuan Ping 1,2,3*, Robert J. Nielsen 1,2, William A. Goddard III 1,2*
Supporting Information for the Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO2 (110) Surface Yuan Ping 1,2,3*, Robert J. Nielsen 1,2, William
Simo Huotari University of Helsinki, Finland TDDFT school, Benasque, Spain, January 2012
Overview of spectroscopies III Simo Huotari University of Helsinki, Finland TDDFT school, Benasque, Spain, January 2012 Motivation: why we need theory Spectroscopy (electron dynamics) Theory of electronic
The Plane-Wave Pseudopotential Method
Hands-on Workshop on Density Functional Theory and Beyond: Computational Materials Science for Real Materials Trieste, August 6-15, 2013 The Plane-Wave Pseudopotential Method Ralph Gebauer ICTP, Trieste
Iurii Timrov. To cite this version: HAL Id: pastel
Ab initio study of plasmons and electron-phonon coupling in bismuth: from free-carrier absorption towards a new method for electron energy-loss spectroscopy Iurii Timrov To cite this version: Iurii Timrov.
Ab initio molecular dynamics. Simone Piccinin CNR-IOM DEMOCRITOS Trieste, Italy. Bangalore, 04 September 2014
Ab initio molecular dynamics Simone Piccinin CNR-IOM DEMOCRITOS Trieste, Italy Bangalore, 04 September 2014 What is MD? 1) Liquid 4) Dye/TiO2/electrolyte 2) Liquids 3) Solvated protein 5) Solid to liquid
Time-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
1. Hydrogen atom in a box
1. Hydrogen atom in a box Recall H atom problem, V(r) = -1/r e r exact answer solved by expanding in Gaussian basis set, had to solve secular matrix involving matrix elements of basis functions place atom
Basic Semiconductor Physics
Chihiro Hamaguchi Basic Semiconductor Physics With 177 Figures and 25 Tables Springer 1. Energy Band Structures of Semiconductors 1 1.1 Free-Electron Model 1 1.2 Bloch Theorem 3 1.3 Nearly Free Electron
Key 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
Fundamentals of Spectroscopy for Optical Remote Sensing. Course Outline 2009
Fundamentals of Spectroscopy for Optical Remote Sensing Course Outline 2009 Part I. Fundamentals of Quantum Mechanics Chapter 1. Concepts of Quantum and Experimental Facts 1.1. Blackbody Radiation and
Group Theory and Its Applications in Physics
T. Inui Y Tanabe Y. Onodera Group Theory and Its Applications in Physics With 72 Figures Springer-Verlag Berlin Heidelberg New York London Paris Tokyo Hong Kong Barcelona Contents Sections marked with
Electronic Supplementary Information
Electronic Supplementary Material (ESI) for New Journal of Chemistry. This journal is The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019 Electronic Supplementary Information
Large scale GW calculations
M. Govoni, UoC & ANL T.A. Pham, LLNL Nguyen H.-Viet, Vietnam Acad. of Sci.&Technology D. Rocca, U.Lorraine, France H. Wilson RMIT Univ., Australia I.Hamada, P. Scherpelz, NIMS, UoC Japan & UoC Large scale
Introduction to spin and spin-dependent phenomenon
Introduction to spin and spin-dependent phenomenon Institut für Theoretische Physik Freie Universität Berlin, Germany and Fritz Haber Institute of the Max Planck Society, Berlin, Germany. May 16th, 2007
Chemical Dynamics of the First Proton Coupled Electron Transfer of Water Oxidation on TiO 2 Anatase
Supplementary Information Chemical Dynamics of the First Proton Coupled Electron Transfer of Water Oxidation on TiO 2 Anatase Jia Chen, Ye-Fei Li, Patrick Sit, and Annabella Selloni Department of Chemistry,
ALMA: All-scale predictive design of heat management material structures
ALMA: All-scale predictive design of heat management material structures Version Date: 2015.11.13. Last updated 2015.12.02 Purpose of this document: Definition of a data organisation that is applicable
Pseudopotential methods for DFT calculations
Pseudopotential methods for DFT calculations Lorenzo Paulatto Scuola Internazionale Superiore di Studi Avanzati and CNR-INFM DEMOCRITOS National Simulation Center Tieste Italy July 9, 2008 Outline pseudopotential
Modern Optical Spectroscopy
Modern Optical Spectroscopy With Exercises and Examples from Biophysics and Biochemistry von William W Parson 1. Auflage Springer-Verlag Berlin Heidelberg 2006 Verlag C.H. Beck im Internet: www.beck.de
First Principle Calculation of Electronic, Optical Properties and Photocatalytic Potential of CuO Surfaces
ICoSE Conference on Instrumentation, Environment and Renewable Energy (2015), Volume 2016 Conference Paper First Principle Calculation of Electronic, Optical Properties and Photocatalytic Potential of
Preface Introduction to the electron liquid
Table of Preface page xvii 1 Introduction to the electron liquid 1 1.1 A tale of many electrons 1 1.2 Where the electrons roam: physical realizations of the electron liquid 5 1.2.1 Three dimensions 5 1.2.2
Ab-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
Key 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:
Ab Initio Study of the Mechanical, Electronic, Thermal and Optical Properties of Ge 2 Sb 2 Te 5
Ab Initio Study of the Mechanical, Electronic, Thermal and Optical Properties of Ge 2 Sb 2 Te 5 Odhiambo H. 1, Amolo G. 2, Makau N. 2, Othieno H. 1, and Oduor A. 1 1 Department of Physics, Maseno University,
Time-Dependent Density Functional Perturbation Theory New algorithms with applications to molecular spectra
Scuola Internazionale Superiore di Studi Avanzati - ma per seguir virtute e conoscenza - Time-Dependent Density Functional Perturbation Theory New algorithms with applications to molecular spectra Thesis
Magnetism in Condensed Matter
Magnetism in Condensed Matter STEPHEN BLUNDELL Department of Physics University of Oxford OXFORD 'UNIVERSITY PRESS Contents 1 Introduction 1.1 Magnetic moments 1 1 1.1.1 Magnetic moments and angular momentum
Dept of Mechanical Engineering MIT Nanoengineering group
1 Dept of Mechanical Engineering MIT Nanoengineering group » Recap of HK theorems and KS equations» The physical meaning of the XC energy» Solution of a one-particle Schroedinger equation» Pseudo Potentials»
Quantum Lattice Models & Introduction to Exact Diagonalization
Quantum Lattice Models & Introduction to Exact Diagonalization H! = E! Andreas Läuchli IRRMA EPF Lausanne ALPS User Workshop CSCS Manno, 28/9/2004 Outline of this lecture: Quantum Lattice Models Lattices
Exchange 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,
Theory of Pseudopotentials. Outline of Talk
Theory of Pseudopotentials David Vanderbilt Rutgers University Outline of Talk Introduction Motivation Basic Idea History and Terminology First-Principles Pseudopotentials Construction Scattering Properties
DFT calculation of pressure induced phase transition in silicon
DFT calculation of pressure induced phase transition in silicon Michael Scherbela scherbela@student.tugraz.at 2015-12-07 Contents 1 Introduction 2 2 Structure of the input file 2 3 Calculation of phase
Luigi Paolasini
Luigi Paolasini paolasini@esrf.fr LECTURE 7: Magnetic excitations - Phase transitions and the Landau mean-field theory. - Heisenberg and Ising models. - Magnetic excitations. External parameter, as for
Linear 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
Metals Magnetic systems
Metals Magnetic systems Ralph Gebauer Cape Town, July 2008 Metallic systems: k-points and smearing: Let us consider iron, in the bcc phase. In the first part of this exercise, we neglect magnetism and
MOLECULAR SPECTROSCOPY
MOLECULAR SPECTROSCOPY First Edition Jeanne L. McHale University of Idaho PRENTICE HALL, Upper Saddle River, New Jersey 07458 CONTENTS PREFACE xiii 1 INTRODUCTION AND REVIEW 1 1.1 Historical Perspective
Structure of CoO(001) surface from DFT+U calculations
Structure of CoO(001) surface from DFT+U calculations B. Sitamtze Youmbi and F. Calvayrac Institut des Molécules et Matériaux du Mans (IMMM), UMR CNRS 6283 16 septembre 2013 Introduction Motivation Motivation
Single-Layer Tl 2 O: A Metal-Shrouded 2D Semiconductor with High Electronic Mobility
Supporting information for Single-Layer Tl 2 O: A Metal-Shrouded 2D Semiconductor with High Electronic Mobility Yandong Ma, Agnieszka Kuc, and Thomas Heine*, Wilhelm-Ostwald-Institut für Physikalische
Many-Body Problems and Quantum Field Theory
Philippe A. Martin Francois Rothen Many-Body Problems and Quantum Field Theory An Introduction Translated by Steven Goldfarb, Andrew Jordan and Samuel Leach Second Edition With 102 Figures, 7 Tables and
CONTENTS. vii. CHAPTER 2 Operators 15
CHAPTER 1 Why Quantum Mechanics? 1 1.1 Newtonian Mechanics and Classical Electromagnetism 1 (a) Newtonian Mechanics 1 (b) Electromagnetism 2 1.2 Black Body Radiation 3 1.3 The Heat Capacity of Solids and
3.23 Electrical, Optical, and Magnetic Properties of Materials
MIT OpenCourseWare http://ocw.mit.edu 3.23 Electrical, Optical, and Magnetic Properties of Materials Fall 2007 For information about citing these materials or our Terms of Use, visit: http://ocw.mit.edu/terms.
Pseudopotential generation and test by the ld1.x atomic code: an introduction
and test by the ld1.x atomic code: an introduction SISSA and DEMOCRITOS Trieste (Italy) Outline 1 2 3 Spherical symmetry - I The Kohn and Sham (KS) equation is (in atomic units): [ 1 ] 2 2 + V ext (r)
First-Principles Vibrational spectroscopy and lattice dynamics of materials in the solid state
First-Principles Vibrational spectroscopy and lattice dynamics of materials in the solid state Keith Refson Computational Science and Engineering Department STFC Rutherford Appleton Laboratory First principles
Homogeneous Electric and Magnetic Fields in Periodic Systems
Electric and Magnetic Fields in Periodic Systems Josef W. idepartment of Chemistry and Institute for Research in Materials Dalhousie University Halifax, Nova Scotia June 2012 1/24 Acknowledgments NSERC,
GWL tutorial. Paolo Umari, Università degli Studi di Padova, Italy Democritos, Trieste
GWL tutorial Paolo Umari, Università degli Studi di Padova, Italy Democritos, Trieste GW calculation with QE and GWL Benfits: Optimal basis (reduced) for representing polarizabilty operators Full convergence
Supplementary Figure 1 Two-dimensional map of the spin-orbit coupling correction to the scalar-relativistic DFT/LDA band gap. The calculations were
Supplementary Figure 1 Two-dimensional map of the spin-orbit coupling correction to the scalar-relativistic DFT/LDA band gap. The calculations were performed for the Platonic model of PbI 3 -based perovskites
Spins and spin-orbit coupling in semiconductors, metals, and nanostructures
B. Halperin Spin lecture 1 Spins and spin-orbit coupling in semiconductors, metals, and nanostructures Behavior of non-equilibrium spin populations. Spin relaxation and spin transport. How does one produce
Real space investigation of local field effects on surfaces
Real space investigation of local field effects on surfaces Nicolas Tancogne-Dejean, Valérie Véniard Laboratoire des Solides Irradiés,Ecole Polytechnique, CNRS, CEA/DSM European Theoretical Spectroscopy
Neutron scattering from quantum materials
Neutron scattering from quantum materials Bernhard Keimer Max Planck Institute for Solid State Research Max Planck UBC UTokyo Center for Quantum Materials Detection of bosonic elementary excitations in
Wednesday 3 September Session 3: Metamaterials Theory (16:15 16:45, Huxley LT308)
Session 3: Metamaterials Theory (16:15 16:45, Huxley LT308) (invited) TBC Session 3: Metamaterials Theory (16:45 17:00, Huxley LT308) Light trapping states in media with longitudinal electric waves D McArthur,
Chiroptical Spectroscopy
Chiroptical Spectroscopy Theory and Applications in Organic Chemistry Lecture 3: (Crash course in) Theory of optical activity Masters Level Class (181 041) Mondays, 8.15-9.45 am, NC 02/99 Wednesdays, 10.15-11.45
Spin- and heat pumps from approximately integrable spin-chains Achim Rosch, Cologne
Spin- and heat pumps from approximately integrable spin-chains Achim Rosch, Cologne Zala Lenarčič, Florian Lange, Achim Rosch University of Cologne theory of weakly driven quantum system role of approximate
Core-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,
Advanced 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
Modeling cold collisions Atoms Molecules
Modeling cold collisions Atoms Molecules E. Tiemann, H. Knöckel, A. Pashov* Institute of Quantum Optics *University Sofia, Bulgaria collisional wave function for E 0 A R=0 hk r B adopted from J. Weiner
PHYSICS-PH (PH) Courses. Physics-PH (PH) 1
Physics-PH (PH) 1 PHYSICS-PH (PH) Courses PH 110 Physics of Everyday Phenomena (GT-SC2) Credits: 3 (3-0-0) Fundamental concepts of physics and elementary quantitative reasoning applied to phenomena in
Angle-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
The PWcond code: Complex bands, transmission, and ballistic conductance
The PWcond code: Complex bands, transmission, and ballistic conductance SISSA and IOM-DEMOCRITOS Trieste (Italy) Outline 1 Ballistic transport: a few concepts 2 Complex band structure 3 Current of a Bloch
P. W. Atkins and R. S. Friedman. Molecular Quantum Mechanics THIRD EDITION
P. W. Atkins and R. S. Friedman Molecular Quantum Mechanics THIRD EDITION Oxford New York Tokyo OXFORD UNIVERSITY PRESS 1997 Introduction and orientation 1 Black-body radiation 1 Heat capacities 2 The
Optical 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
Quantum Chemistry. NC State University. Lecture 5. The electronic structure of molecules Absorption spectroscopy Fluorescence spectroscopy
Quantum Chemistry Lecture 5 The electronic structure of molecules Absorption spectroscopy Fluorescence spectroscopy NC State University 3.5 Selective absorption and emission by atmospheric gases (source:
Advanced Spectroscopies of Modern Quantum Materials
Advanced Spectroscopies of Modern Quantum Materials The part about Advanced spectroscopies Some course goals: Better understand the link between experiment and the microscopic world of quantum materials.
TDDFT in Chemistry and Biochemistry III
TDDFT in Chemistry and Biochemistry III Dmitrij Rappoport Department of Chemistry and Chemical Biology Harvard University TDDFT Winter School Benasque, January 2010 Dmitrij Rappoport (Harvard U.) TDDFT
Practical calculations with the GW approximation and Bethe-Salpeter equation in BerkeleyGW
Practical calculations with the GW approximation and Bethe-Salpeter equation in BerkeleyGW David A. Strubbe Department of Physics, University of California, Merced Benasque, Spain 23 August 2018 Band gaps:
Organic molecular crystals in electric fields
Surface Science 566 568 (2004) 644 649 www.elsevier.com/locate/susc Organic molecular crystals in electric fields Jaroslav Tobik a,b, *, Andrea Dal Corso a,b, Sandro Scandolo b,c, Erio Tosatti a,b,c a
DEPARTMENT OF PHYSICS
Department of Physics 1 DEPARTMENT OF PHYSICS Office in Engineering Building, Room 124 (970) 491-6206 physics.colostate.edu (http://www.physics.colostate.edu) Professor Jacob Roberts, Chair Undergraduate
Optimal quantum driving of a thermal machine
Optimal quantum driving of a thermal machine Andrea Mari Vasco Cavina Vittorio Giovannetti Alberto Carlini Workshop on Quantum Science and Quantum Technologies ICTP, Trieste, 12-09-2017 Outline 1. Slow
Effects of polariton squeezing on the emission of an atom embedded in a microcavity
Effects of polariton squeezing on the emission of an atom embedded in a microcavity Paolo Schwendimann and Antonio Quattropani Institute of Physics. Ecole Polytechnique Fédérale de Lausanne. CH 1015 Lausanne-EPFL,
Supporting 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
Electronic Structure Calculations, Density Functional Theory and its Modern Implementations
Tutoriel Big RENOBLE Electronic Structure Calculations, Density Functional Theory and its Modern Implementations Thierry Deutsch L_Sim - CEA renoble 19 October 2011 Outline 1 of Atomistic calculations
The Raman Effect. A Unified Treatment of the Theory of Raman Scattering by Molecules. DerekA. Long
The Raman Effect A Unified Treatment of the Theory of Raman Scattering by Molecules DerekA. Long Emeritus Professor ofstructural Chemistry University of Bradford Bradford, UK JOHN WILEY & SONS, LTD Vll
QUANTUM WELLS, WIRES AND DOTS
QUANTUM WELLS, WIRES AND DOTS Theoretical and Computational Physics of Semiconductor Nanostructures Second Edition Paul Harrison The University of Leeds, UK /Cf}\WILEY~ ^INTERSCIENCE JOHN WILEY & SONS,
Separation of molecules by chirality using circularly polarized light
Separation of molecules by chirality using circularly polarized light Anton Andreev Boris Spivak Department of Physics University of Washington Phys. Rev. Lett. 102, 063004 (2009) Quantum Coherent Properties
Core Level Spectroscopies
Core Level Spectroscopies Spectroscopies involving core levels are element-sensitive, and that makes them very useful for understanding chemical bonding, as well as for the study of complex materials.
Numerical simulations of spin dynamics
Numerical simulations of spin dynamics Charles University in Prague Faculty of Science Institute of Computer Science Spin dynamics behavior of spins nuclear spin magnetic moment in magnetic field quantum
Neutron and x-ray spectroscopy
Neutron and x-ray spectroscopy B. Keimer Max-Planck-Institute for Solid State Research outline 1. self-contained introduction neutron scattering and spectroscopy x-ray scattering and spectroscopy 2. application
Solid State Physics. GIUSEPPE GROSSO Professor of Solid State Physics, Department of Physics, University of Pavia, and INFM
Solid State Physics GIUSEPPE GROSSO Professor of Solid State Physics, Department of Physics, University of Pisa, and INFM GIUSEPPE PASTORI PARRAVICINI Professor of Solid State Physics, Department of Physics,
Growth Mechanism of Hexagonal Shape Graphene Flakes with Zigzag Edges. Johnson, *
Growth Mechanism of Hexagonal Shape Graphene Flakes with Zigzag Edges Zhengtang Luo, Seungchul Kim, Nicole Kawamoto, Andrew M. Rappe, and A.T. Charlie Johnson, * Department of Physics and Astronomy, University
Key concepts in Density Functional Theory (II)
Kohn-Sham scheme and band structures European Theoretical Spectroscopy Facility (ETSF) CNRS - Laboratoire des Solides Irradiés Ecole Polytechnique, Palaiseau - France Present Address: LPMCN Université
PBS: FROM SOLIDS TO CLUSTERS
PBS: FROM SOLIDS TO CLUSTERS E. HOFFMANN AND P. ENTEL Theoretische Tieftemperaturphysik Gerhard-Mercator-Universität Duisburg, Lotharstraße 1 47048 Duisburg, Germany Semiconducting nanocrystallites like
QUANTUM MECHANICS. Franz Schwabl. Translated by Ronald Kates. ff Springer
Franz Schwabl QUANTUM MECHANICS Translated by Ronald Kates Second Revised Edition With 122Figures, 16Tables, Numerous Worked Examples, and 126 Problems ff Springer Contents 1. Historical and Experimental