The LDA-1/2 method in exciting

DENSITY 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

Some surprising results of the Kohn-Sham Density Functional

arxiv:1409.3075v1 [cond-mat.mtrl-sci] 10 Sep 2014 Some surprising results of the Kohn-Sham Density Functional L. G. Ferreira 1, M. Marques 2, L. K. Teles 2, R. R. Pelá 2 1 Instituto de Física, Universidade

Modified Becke-Johnson (mbj) exchange potential

Modified Becke-Johnson (mbj) exchange potential Hideyuki Jippo Fujitsu Laboratories LTD. 2015.12.21-22 OpenMX developer s meeting @ Kobe Overview: mbj potential The semilocal exchange potential adding

How to generate a pseudopotential with non-linear core corrections

How to generate a pseudopotential with non-linear core corrections 14 12 AE core charge AE valence charge PS core charge PS valence charge 10 8 6 4 2 Objectives 0 0 0.5 1 1.5 2 2.5 3 Check whether the

A FRESH LOOK AT THE BAND-GAP PROBLEM IN DENSITY FUNCTIONAL THEORY

A FRESH LOOK AT THE BAND-GAP PROBLEM IN DENSITY FUNCTIONAL THEORY JOHN P. PERDEW PHYSICS & CHEMISTRY, TEMPLE UNIVERSITY PHILADELPHIA, PENNSYLVANIA, USA SUPPORTED BY THE U.S. DEPARTMENT OF ENERGY, EFRC

Teoría del Funcional de la Densidad (Density Functional Theory)

Teoría del Funcional de la Densidad (Density Functional Theory) Motivation: limitations of the standard approach based on the wave function. The electronic density n(r) as the key variable: Functionals

Many 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

Exchange-Correlation Functional

Exchange-Correlation Functional Aiichiro Nakano Collaboratory for Advanced Computing & Simulations Depts. of Computer Science, Physics & Astronomy, Chemical Engineering & Materials Science, and Biological

DFT: Exchange-Correlation

DFT: Exchange-Correlation Local functionals, exact exchange and other post-dft methods Paul Tulip Centre for Materials Physics Department of Physics University of Durham Outline Introduction What is exchange

XYZ of ground-state DFT

XYZ of ground-state DFT Kieron Burke and Lucas Wagner Departments of Physics and of Chemistry, University of California, Irvine, CA 92697, USA January 5-9th, 2014 Kieron (UC Irvine) XYZ of ground-state

Multi-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

Dmitrii Nabok Humboldt-Universität zu Berlin. August 8th, 2016

GW@ Dmitrii Nabok Humboldt-Universität zu Berlin August 8th, 2016 Outline Introduction G0W0 approximation Implementation Program workflow Product basis representation Matrix form of GW equations Usage

Introduction 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

CLIMBING THE LADDER OF DENSITY FUNCTIONAL APPROXIMATIONS JOHN P. PERDEW DEPARTMENT OF PHYSICS TEMPLE UNIVERSITY PHILADELPHIA, PA 19122

CLIMBING THE LADDER OF DENSITY FUNCTIONAL APPROXIMATIONS JOHN P. PERDEW DEPARTMENT OF PHYSICS TEMPLE UNIVERSITY PHILADELPHIA, PA 191 THANKS TO MANY COLLABORATORS, INCLUDING SY VOSKO DAVID LANGRETH ALEX

3/23/2010 More basics of DFT Kieron Burke and friends UC Irvine Physics and Chemistry References for ground-state DFT ABC of DFT, by KB and Rudy Magyar, http://dft.uci.edu A Primer in Density Functional

Explaining the apparent arbitrariness of the LDA-1/2 self-energy. correction method applied to purely covalent systems

Explaining the apparent arbitrariness of the LDA-1/2 self-energy correction method applied to purely covalent systems Kan-Hao Xue, 1,2 Leonardo R. C. Fonseca, 3 and Xiang-Shui Miao 1,2 1 School of Optical

Energy-Level Alignment at the Interface of Graphene Fluoride and Boron Nitride Monolayers: An Investigation by Many-Body Perturbation Theory

Supporting Information Energy-Level Alignment at the Interface of Graphene Fluoride and Boron Nitride Monolayers: An Investigation by Many-Body Perturbation Theory Qiang Fu, Dmitrii Nabok, and Claudia

Intermediate DFT. Kieron Burke and Lucas Wagner. Departments of Physics and of Chemistry, University of California, Irvine, CA 92697, USA

Intermediate DFT Kieron Burke and Lucas Wagner Departments of Physics and of Chemistry, University of California, Irvine, CA 92697, USA October 10-19th, 2012 Kieron (UC Irvine) Intermediate DFT Lausanne12

Combining 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

exciting in a nutshell

http://exciting-code.org exciting in a nutshell Pasquale Pavone Humboldt-Universität zu Berlin http://exciting-code.org exciting in a (coco)nutshell Pasquale Pavone Humboldt-Universität zu Berlin Outline

Band calculations: Theory and Applications

Band calculations: Theory and Applications Lecture 2: Different approximations for the exchange-correlation correlation functional in DFT Local density approximation () Generalized gradient approximation

Electronic band structure, sx-lda, Hybrid DFT, LDA+U and all that. Keith Refson STFC Rutherford Appleton Laboratory

Electronic band structure, sx-lda, Hybrid DFT, LDA+U and all that Keith Refson STFC Rutherford Appleton Laboratory LDA/GGA DFT is good but... Naive LDA/GGA calculation severely underestimates band-gaps.

Institut Néel Institut Laue Langevin. Introduction to electronic structure calculations

Institut Néel Institut Laue Langevin Introduction to electronic structure calculations 1 Institut Néel - 25 rue des Martyrs - Grenoble - France 2 Institut Laue Langevin - 71 avenue des Martyrs - Grenoble

DFT: Exchange-Correlation

DFT: Local functionals, exact exchange and other post-dft methods Stewart Clark University of Outline Introduction What is exchange and correlation? Quick tour of XC functionals (Semi-)local: LDA, PBE,

Introduction to the OCTOPUS code

Introduction to the OCTOPUS code Esa Räsänen Nanoscience Center, University of Jyväskylä, Finland www.tddft.org Brief history Origins in the fixed nucleus code of Bertsch and Yabana [1] and in the real

Hybrid Functionals, van der Waals Corrections and ASE Interface to CP2K

Hybrid Functionals, van der Waals Corrections and ASE Interface to CP2K Sanliang Ling University College London CP2K Summer School, 23rd - 26th August 2016, King's College London Part I: Hybrid Functionals

Orbital currents in the Colle-Salvetti correlation energy functional and the degeneracy problem. Abstract

Orbital currents in the Colle-Salvetti correlation energy functional and the degeneracy problem S. Pittalis 1, S. Kurth 1, S. Sharma 1,2 and E.K.U. Gross 1 1 Institut für Theoretische Physik, Freie Universität

Orbital Density Dependent Functionals

Orbital Density Dependent Functionals S. Kluepfel1, P. Kluepfel1, Hildur Guðmundsdóttir1 and Hannes Jónsson1,2 1. Univ. of Iceland; 2. Aalto University Outline: Problems with GGA approximation (PBE, RPBE,...)

All electron optimized effective potential method for solids

All electron optimized effective potential method for solids Institut für Theoretische Physik Freie Universität Berlin, Germany and Fritz Haber Institute of the Max Planck Society, Berlin, Germany. 22

Bayesian Error Estimation in Density Functional Theory

Bayesian Error Estimation in Density Functional Theory Karsten W. Jacobsen Jens Jørgen Mortensen Kristen Kaasbjerg Søren L. Frederiksen Jens K. Nørskov CAMP, Dept. of Physics, DTU James P. Sethna LASSP,

DFT with Hybrid Functionals

DFT with Hybrid Functionals Sanliang Ling University College London 4th CP2K Tutorial, 31st August 4th September 2015, Zurich What are hybrid functionals? Hybrid functionals: mixing non-local Hartree-Fock

The 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

Table of Contents. Table of Contents Spin-orbit splitting of semiconductor band structures

Table of Contents Table of Contents Spin-orbit splitting of semiconductor band structures Relavistic effects in Kohn-Sham DFT Silicon band splitting with ATK-DFT LSDA initial guess for the ground state

The Schrödinger equation for many-electron systems

The Schrödinger equation for many-electron systems Ĥ!( x,, x ) = E!( x,, x ) 1 N 1 1 Z 1 Ĥ = " $ # " $ + $ 2 r 2 A j j A, j RAj i, j < i a linear differential equation in 4N variables (atomic units) (3

College 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,

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,

ABC of ground-state DFT

ABC of ground-state DFT Kieron Burke and Lucas Wagner Departments of Physics and of Chemistry, University of California, Irvine, CA 92697, USA January 5-9th, 2014 Kieron (UC Irvine) ABC of ground-state

Method development at SUNCAT in general

Bayesian error estimation functionals and further method development at SUNCAT GPAW 2016 University of Jyväskylä June 8th, 2016 Johannes Voss vossj@stanford.edu Method development at SUNCAT in general

Walter Kohn was awarded with the Nobel Prize in Chemistry in 1998 for his development of the density functional theory.

Walter Kohn was awarded with the Nobel Prize in Chemistry in 1998 for his development of the density functional theory. Walter Kohn receiving his Nobel Prize from His Majesty the King at the Stockholm

Computational Methods. Chem 561

Computational Methods Chem 561 Lecture Outline 1. Ab initio methods a) HF SCF b) Post-HF methods 2. Density Functional Theory 3. Semiempirical methods 4. Molecular Mechanics Computational Chemistry " Computational

Basics of DFT. Kieron Burke and Lucas Wagner. Departments of Physics and of Chemistry, University of California, Irvine, CA 92697, USA

Basics of DFT Kieron Burke and Lucas Wagner Departments of Physics and of Chemistry, University of California, Irvine, CA 92697, USA October 10-19th, 2012 Kieron (UC Irvine) Basics of DFT Lausanne12 1

Optimized Effective Potential method for non-collinear Spin-DFT: view to spin-dynamics

Optimized Effective Potential method for non-collinear Spin-DFT: view to spin-dynamics Sangeeta Sharma 1,2, J. K. Dewhurst 3, C. Ambrosch-Draxl 4, S. Pittalis 2, S. Kurth 2, N. Helbig 2, S. Shallcross

Non-collinear OEP for solids: SDFT vs CSDFT

Non-collinear OEP for solids: SDFT vs Sangeeta Sharma 1,2, J. K. Dewhurst 3 S. Pittalis 2, S. Kurth 2, S. Shallcross 4 and E. K. U. Gross 2 1. Fritz-Haber nstitut of the Max Planck Society, Berlin, Germany

MBPT 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,

Introduction to Density Functional Theory with Applications to Graphene Branislav K. Nikolić

Introduction to Density Functional Theory with Applications to Graphene Branislav K. Nikolić Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, U.S.A. http://wiki.physics.udel.edu/phys824

Minnesota Functional Module Version 1.8

1 Minnesota Functional Module Version 1.8 Subroutines for evaluating the M05, M05-2X, M06-L, M06-HF, M06, M06-2X, M08-HX, M08-SO, M11, M11-L, MN12-L, SOGGA, SOGGA11, SOGGA11-X, N12, N12-SX Functionals

Density functional theory in the solid state

Density functional theory in the solid state Ari P Seitsonen IMPMC, CNRS & Universités 6 et 7 Paris, IPGP Department of Applied Physics, Helsinki University of Technology Physikalisch-Chemisches Institut

Methods for van der Waals Interactions

Methods for van der Waals Interactions Alexandre Tkatchenko Theory Department, Fritz Haber Institut der MPG Berlin, Germany tkatchen@fhi berlin.mpg.de Haber Institute FHI DFT and Beyond Workshop, Jul.

Exact-exchange density-functional calculations for noble-gas solids

PHYSICAL REVIEW B 69, 045111 2004 Exact-exchange density-functional calculations for noble-gas solids R. J. Magyar, 1 A. Fleszar, 2 and E. K. U. Gross 1 1 Theoretische Physik, Freie Universität Berlin,

Functionals in DFT. Miguel A. L. Marques. Les Houches Universite Claude Bernard Lyon 1 and CNRS, France Theoretical Spectroscopy Facility

Functionals in DFT Miguel A. L. Marques 1 LPMCN, Universite Claude Bernard Lyon 1 and CNRS, France Theoretical Spectroscopy Facility 2 European Les Houches 2012 M. A. L. Marques (Lyon) XC functionals Les

Ensemble-generalization approach:

Ensemble-generalization approach: addressing some long-standing problems in DFT Eli Kraisler Max Planck Institute of Microstructure Physics, Halle (Saale), Germany DFT2016 summer school, Los Angeles, August

Electronic 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

NWChem: Hartree-Fock, Density Functional Theory, Time-Dependent Density Functional Theory

NWChem: Hartree-Fock, Density Functional Theory, Time-Depent Density Functional Theory Hartree-Fock! Functionality! Input! Wavefunctions! Initial MO vectors! Direct and semidirect algorithms! Convergence,

Basic Concepts and First Principles Computations for Surface Science: Applications in Chemical Energy Conversion and Storage.

International Summer School on Basic Concepts and First Principles Computations for Surface Science: Applications in Chemical Energy Conversion and Storage Norderney, Germany, July 21 26, 2013 Let s start

A self-interaction free non-local correlation functional derived from exact criteria

A self-interaction free non-local correlation functional derived from exact criteria Tobias Schmidt and Stephan Kümmel Theoretical Physics IV University of Bayreuth Germany - International Workshop DFT

Magnetism in transition metal oxides by post-dft methods

Magnetism in transition metal oxides by post-dft methods Cesare Franchini Faculty of Physics & Center for Computational Materials Science University of Vienna, Austria Workshop on Magnetism in Complex

1 Density functional theory (DFT)

1 Density functional theory (DFT) 1.1 Introduction Density functional theory is an alternative to ab initio methods for solving the nonrelativistic, time-independent Schrödinger equation H Φ = E Φ. The

Pseudopotentials for hybrid density functionals and SCAN

Pseudopotentials for hybrid density functionals and SCAN Jing Yang, Liang Z. Tan, Julian Gebhardt, and Andrew M. Rappe Department of Chemistry University of Pennsylvania Why do we need pseudopotentials?

Supporting Information for: Capacitive Sensing of Intercalated H2O Molecules Using Graphene

Supporting Information for: Capacitive Sensing of Intercalated H2O Molecules Using Graphene Eric J. Olson, Rui Ma, Tao Sun, Mona A. Ebrish, Nazila Haratipour, Kyoungmin Min, Narayana R. Aluru, and Steven

Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional

Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional Rickard Armiento, Stephan Kümmel and Thomas Körzdörfer Post Print N.B.: When citing

Spring 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

ABC of ground-state DFT

ABC of ground-state DFT Kieron Burke and Lucas Wagner Departments of Physics and of Chemistry, University of California, Irvine, CA 92697, USA July 31, 2014 Kieron (UC Irvine) ABC of ground-state DFT HoW

Table of Contents. Table of Contents DFT-1/2 and DFT-PPS density functional methods for electronic structure calculations

Table of Contents Table of Contents DFT-1/2 and DFT-PPS density functional methods for electronic structure calculations DFT-1/2 methods InP bandstructure using PBE-1/2 III-V type semiconductor band gaps

Advanced Solid State Theory SS Roser Valentí and Harald Jeschke Institut für Theoretische Physik, Goethe-Universität Frankfurt

Advanced Solid State Theory SS 2010 Roser Valentí and Harald Jeschke Institut für Theoretische Physik, Goethe-Universität Frankfurt i 0. Literatur R. M. Martin, Electronic Structure: Basic Theory and

Combining density-functional theory and many-body methods

Combining density-functional theory and many-body methods Julien Toulouse Université Pierre & Marie Curie and CNRS, Paris, France Vrije Universiteit Amsterdam, Netherlands November 2017 Outline 2/23 1

André 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

Intermolecular Forces in Density Functional Theory

Intermolecular Forces in Density Functional Theory Problems of DFT Peter Pulay at WATOC2005: There are 3 problems with DFT 1. Accuracy does not converge 2. Spin states of open shell systems often incorrect

Prerequisites for reliable modeling with first-principles methods. P. Kratzer Fritz-Haber-Institut der MPG D Berlin-Dahlem, Germany

Prerequisites for reliable modeling with first-principles methods P. Kratzer Fritz-Haber-Institut der MPG D-14195 Berlin-Dahlem, Germany Prerequisites for modeling (I) Issues to consider when applying

Quantum Monte Carlo Benchmarks Density Functionals: Si Defects

Quantum Monte Carlo Benchmarks Density Functionals: Si Defects K P Driver, W D Parker, R G Hennig, J W Wilkins (OSU) C J Umrigar (Cornell), R Martin, E Batista, B Uberuaga (LANL), J Heyd, G Scuseria (Rice)

DFT / SIESTA algorithms

DFT / SIESTA algorithms Javier Junquera José M. Soler References http://siesta.icmab.es Documentation Tutorials Atomic units e = m e = =1 atomic mass unit = m e atomic length unit = 1 Bohr = 0.5292 Ang

Density 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

Electronic structure theory: Fundamentals to frontiers. 2. Density functional theory

Electronic structure theory: Fundamentals to frontiers. 2. Density functional theory MARTIN HEAD-GORDON, Department of Chemistry, University of California, and Chemical Sciences Division, Lawrence Berkeley

Table of Contents. Table of Contents Opening a band gap in silicene and bilayer graphene with an electric field

Table of Contents Table of Contents Opening a band gap in silicene and bilayer graphene with an electric field Bilayer graphene Building a bilayer graphene structure Calculation and analysis Silicene Optimizing

Treating atomic anions with density functional theory

Accuracy of Electron Affinities of Atoms in Approximate Density Functional Theory Donghyung Lee,* Filipp Furche, and Kieron Burke Department of Chemistry, University of California, Irvine, California 92697

Comparison of exchange-correlation functionals: from LDA to GGA and beyond

Comparison of ehange-correlation functionals: from LDA to GGA and beyond Martin Fuchs Fritz-Haber-Institut der MPG, Berlin, Germany Density-Functional Theory Calculations for Modeling Materials and Bio-Molecular

Methods available in WIEN2k for the treatment of exchange and correlation effects. F. Tran

Methods available in WIEN2k for the treatment of exchange and correlation effects F. Tran Institute of Materials Chemistry Vienna University of Technology, A-1060 Vienna, Austria 25th WIEN2k workshop,

Random-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

Novel Functionals and the GW Approach

Novel Functionals and the GW Approach Patrick Rinke FritzHaberInstitut der MaxPlanckGesellschaft, Berlin Germany IPAM 2005 Workshop III: DensityFunctional Theory Calculations for Modeling Materials and

Answers Quantum Chemistry NWI-MOL406 G. C. Groenenboom and G. A. de Wijs, HG00.307, 8:30-11:30, 21 jan 2014

Answers Quantum Chemistry NWI-MOL406 G. C. Groenenboom and G. A. de Wijs, HG00.307, 8:30-11:30, 21 jan 2014 Question 1: Basis sets Consider the split valence SV3-21G one electron basis set for formaldehyde

ASSESSMENT OF DFT METHODS FOR SOLIDS

MSSC2009 - Ab Initio Modeling in Solid State Chemistry ASSESSMENT OF DFT METHODS FOR SOLIDS Raffaella Demichelis Università di Torino Dipartimento di Chimica IFM 1 MSSC2009 - September, 10 th 2009 Table

Orbital functionals derived from variational functionals of the Green function

Orbital functionals derived from variational functionals of the Green function Nils Erik Dahlen Robert van Leeuwen Rijksuniversiteit Groningen Ulf von Barth Lund University Outline 1. Deriving orbital

Basics of density-functional theory and fast guide to actual calculations Matthias Scheffler

Basics of density-functional theory and fast guide to actual calculations Matthias Scheffler http://www.fhi-berlin.mpg.de/th/th.html I. From the many-particle problem to the Kohn-Sham functional II. From

Orbital dependent correlation potentials in ab initio density functional theory

Orbital dependent correlation potentials in ab initio density functional theory noniterative - one step - calculations Ireneusz Grabowski Institute of Physics Nicolaus Copernicus University Toruń, Poland

From Quantum Mechanics to Materials Design

The Basics of Density Functional Theory Volker Eyert Center for Electronic Correlations and Magnetism Institute of Physics, University of Augsburg December 03, 2010 Outline Formalism 1 Formalism Definitions

Outline. Introduction: graphene. Adsorption on graphene: - Chemisorption - Physisorption. Summary

Outline Introduction: graphene Adsorption on graphene: - Chemisorption - Physisorption Summary 1 Electronic band structure: Electronic properties K Γ M v F = 10 6 ms -1 = c/300 massless Dirac particles!

Ab 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

Key concepts in Density Functional Theory

From the many body problem to the Kohn-Sham scheme ILM (LPMCN) CNRS, Université Lyon 1 - France European Theoretical Spectroscopy Facility (ETSF) December 12, 2012 Lyon Outline 1 The many-body problem

2D 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

Performance ofhybrid density functional methods,screened exchange and EXX-OEP methodsin the PAW approach p.1/26

Performance of hybrid density functional methods, screened exchange and EXX-OEP methods in the PAW approach Georg Kresse, J Paier, R Hirschl, M Marsmann Institut für Materialphysik and Centre for Computational

Basics of DFT. Kieron Burke and Lucas Wagner. Departments of Physics and of Chemistry, University of California, Irvine, CA 92697, USA

Basics of DFT Kieron Burke and Lucas Wagner Departments of Physics and of Chemistry, University of California, Irvine, CA 92697, USA August 2nd, 2012 Kieron (UC Irvine) Basics of DFT Exciting!12 1 / 66

Electronic correlation and Hubbard approaches

Electronic correlation and Hubbard approaches Matteo Cococcioni Department of Chemical Engineering and Materials Science University of Minnesota Notable failures of LDA/GGA: transition-metal oxides Introduction

Basics of DFT. Kieron Burke and Lucas Wagner. Departments of Physics and Chemistry, University of California, Irvine, CA 92697, USA.

Basics of DFT Kieron Burke and Lucas Wagner Departments of Physics and Chemistry, University of California, Irvine, CA 92697, USA Mar 15, 2011 Kieron (UC Irvine) Basics of DFT IPAM 1 / 61 Outline 1 General

DFT EXERCISES. FELIPE CERVANTES SODI January 2006

DFT EXERCISES FELIPE CERVANTES SODI January 2006 http://www.csanyi.net/wiki/space/dftexercises Dr. Gábor Csányi 1 Hydrogen atom Place a single H atom in the middle of a largish unit cell (start with a

The quadrupole moments of Zn and Cd isotopes an update

Hyperfine Interact DOI 10.1007/s10751-010-0211-6 The quadrupole moments of Zn and Cd isotopes an update H. Haas J. G. Correia Springer Science+Business Media B.V. 2010 Abstract The nuclear quadrupole moments

Progress & 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)

Introduction to Density Functional Theory

Introduction to Density Functional Theory S. Sharma Institut für Physik Karl-Franzens-Universität Graz, Austria 19th October 2005 Synopsis Motivation 1 Motivation : where can one use DFT 2 : 1 Elementary

Kevin Driver 1 Shuai Zhang 1 Burkhard Militzer 1 R. E. Cohen 2.

Quantum Monte Carlo Simulations of a Single Iron Impurity in MgO Kevin Driver 1 Shuai Zhang 1 Burkhard Militzer 1 R. E. Cohen 2 1 Department of Earth & Planetary Science University of California, Berkeley

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

Fourteen Easy Lessons in Density Functional Theory

Fourteen Easy Lessons in Density Functional Theory JOHN P. PERDEW, ADRIENN RUSINSKY Department of Physics and Quantum Theory Group, Tulane University, New Orleans, LA 70118 Received 1 April 2010; accepted