ASSESSMENT OF DFT METHODS FOR SOLIDS

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

Electronic Supplementary Information

Electronic Supplementary Material (ESI) for CrystEngComm. This journal is The Royal Society of Chemistry 2014 Electronic Supplementary Information Configurational and energetical study of the (100) and

Vibrational frequencies in solids: tools and tricks

Vibrational frequencies in solids: tools and tricks Roberto Dovesi Gruppo di Chimica Teorica Università di Torino Torino, 4-9 September 2016 This morning 3 lectures: R. Dovesi Generalities on vibrations

AB INITIO MODELING OF ALKALI METAL CHALCOGENIDES USING SOGGA THEORY

Int. J. Chem. Sci.: 13(4), 215, 163-1638 ISSN 972-768X www.sadgurupublications.com AB INITIO MODELING OF ALALI METAL CHALCOGENIDES USING SOGGA THEORY HITESH CHANDRA SWARNAR and GUNJAN ARORA a,* Department

Applications: Molecular crystals Graphite MgO(001)/CO MIL-53(Al) 2

Bartolomeo Civalleri Voice: Loredana Valenzano B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to solids Università di Torino Dipartimento di Chimica IFM & NIS Torino - MSSC2009-10/09/09

Ab initio structure prediction for molecules and solids

Ab initio structure prediction for molecules and solids Klaus Doll Max-Planck-Institute for Solid State Research Stuttgart Chemnitz, June/July 2010 Contents structure prediction: 1) global search on potential

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,

Advanced Quantum Chemistry III: Part 3. Haruyuki Nakano. Kyushu University

Advanced Quantum Chemistry III: Part 3 Haruyuki Nakano Kyushu University 2013 Winter Term 1. Hartree-Fock theory Density Functional Theory 2. Hohenberg-Kohn theorem 3. Kohn-Sham method 4. Exchange-correlation

Ab-initio Electronic Structure Calculations β and γ KNO 3 Energetic Materials

ISSN 0974-9373 Vol. 15 No.3 (2011) Journal of International Academy of Physical Sciences pp. 337-344 Ab-initio Electronic Structure Calculations of α, β and γ KNO 3 Energetic Materials Pradeep Jain and

Density Functional Theory - II part

Density Functional Theory - II part antonino.polimeno@unipd.it Overview From theory to practice Implementation Functionals Local functionals Gradient Others From theory to practice From now on, if not

Density Func,onal Theory (Chapter 6, Jensen)

Chem 580: DFT Density Func,onal Theory (Chapter 6, Jensen) Hohenberg- Kohn Theorem (Phys. Rev., 136,B864 (1964)): For molecules with a non degenerate ground state, the ground state molecular energy and

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

Supplementary material for Electronic Structure of IrO 2 : the Role of the Metal D Orbitals

Supplementary material for Electronic Structure of IrO 2 : the Role of the Metal D Orbitals Yuan Ping 1, Giulia Galli 2 and William A. Goddard III 3 1 Joint Center for Artificial Photosynthesis, Lawrence

One-Electron Properties of Solids

One-Electron Properties of Solids Alessandro Erba Università di Torino alessandro.erba@unito.it most slides are courtesy of R. Orlando and B. Civalleri Energy vs Wave-function Energy vs Wave-function Density

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,

Zeitschrift fr physikalische Chemie

Zeitschrift fr physikalische Chemie Ab initio study of the vibrational spectrum and related properties of crystalline compounds; the case of CaCO 3 calcite Dr. Loredana Valenzano: Dipartimento di Chimica

The high-pressure phase transitions of silicon and gallium nitride: a comparative study of Hartree Fock and density functional calculations

J. Phys.: Condens. Matter 8 (1996) 3993 4000. Printed in the UK The high-pressure phase transitions of silicon and gallium nitride: a comparative study of Hartree Fock and density functional calculations

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

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

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?

DFT calculations of NMR indirect spin spin coupling constants

DFT calculations of NMR indirect spin spin coupling constants Dalton program system Program capabilities Density functional theory Kohn Sham theory LDA, GGA and hybrid theories Indirect NMR spin spin coupling

One-Electron Hamiltonians

One-Electron Hamiltonians Hartree-Fock and Density Func7onal Theory Christopher J. Cramer @ChemProfCramer 2017 MSSC, July 10, 2017 REVIEW A One-Slide Summary of Quantum Mechanics Fundamental Postulate:

Geometry optimization of solids

The Minnesota Workshop on ab Initio Modeling in Solid State Chemistry with CRYSTAL Minneapolis, MN(U.S.A.) 9-14 July 2017 7 1 Geometry optimization of solids Bartolomeo Civalleri Dip. di Chimica IFM, Via

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

Computer Laboratory DFT and Frequencies

Computer Laboratory DFT and Frequencies 1. DFT KEYWORDS FOR DFT METHODS Names for the various pure DFT models are given by combining the names for the exchange and correlation functionals. In some cases,

International Journal of Quantum Chemistry

International Journal of Quantum Chemistry First-principles calculation of second-order elastic constants and equations of state for Lithium Azide, LiN, and Lead Azide, Pb(N ) Journal: International Journal

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

CRYSTAL: Input / Output

1 ISAMS14 International School on Ab initio Modelling of Solids with CRYSTAL14 Regensburg, 20 25/07/2014 CRYSTAL: Input / Output & A. Erba Dipartimento di Chimica and Centre of Excellence NIS, Università

Toward an accurate ab initio estimation of compressibility and thermal expansion of diamond in

1 2 Toward an accurate ab initio estimation of compressibility and thermal expansion of diamond in the [0, 3000K] temperature, and [0, 30GPa] pressures ranges, at the hybrid HF/DFT theoretical level 3

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

MANUAL Minnesota Functional Module

1 MANUAL Minnesota Functional Module Version 4.0 Subroutines for evaluating the following exchange-correlation functionals: GAM, M05, M05-2X, M06, M06-2X, M06-HF, M06-L, M08-HX, M08-SO, M11, M11-L, MN12-L,

Strain-related Tensorial Properties: Elasticity, Piezoelectricity and Photoelasticity

Strain-related Tensorial Properties: Elasticity, Piezoelectricity and Photoelasticity Torino, Italy, September 4-9, 2016 Alessandro Erba Dipartimento di Chimica, Università di Torino (Italy) alessandro.erba@unito.it

Thermodynamics of Solids: Harmonic and Quasi-harmonic Approximations

Thermodynamics of Solids: Harmonic and Quasi-harmonic Approximations, USA, July 9-14, 2017 Alessandro Erba Dipartimento di Chimica, Università di Torino (Italy) alessandro.erba@unito.it 2017 Outline -

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)

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

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

Electronic structure of solid FeO at high pressures by quantum Monte Carlo methods

Physics Procedia 3 (2010) 1437 1441 www.elsevier.com/locate/procedia Electronic structure of solid FeO at high pressures by quantum Monte Carlo methods Jindřich Kolorenč a and Lubos Mitas a a Department

Minnesota Functional Module Version 2.0

1 Minnesota Functional Module Version 2.0 Subroutines for evaluating the M05, M05-2X, M06-L, M06-HF, M06, M06-2X, M08-HX, M08-SO, M11, M11-L, MN12-L, GAM, MN15-L, MN15, SOGGA, SOGGA11, SOGGA11-X, N12,

An Approximate DFT Method: The Density-Functional Tight-Binding (DFTB) Method

Fakultät für Mathematik und Naturwissenschaften - Lehrstuhl für Physikalische Chemie I / Theoretische Chemie An Approximate DFT Method: The Density-Functional Tight-Binding (DFTB) Method Jan-Ole Joswig

Spin densities and related quantities in paramagnetic defects

Spin densities and related quantities in paramagnetic defects Roberto Orlando Dipartimento di Scienze e Tecnologie Avanzate Università del Piemonte Orientale Via G. Bellini 25/G, Alessandria roberto.orlando@unipmn.it

Module 6 1. Density functional theory

Module 6 1. Density functional theory Updated May 12, 2016 B A DDFT C K A bird s-eye view of density-functional theory Authors: Klaus Capelle G http://arxiv.org/abs/cond-mat/0211443 R https://trac.cc.jyu.fi/projects/toolbox/wiki/dft

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

Oslo node. Highly accurate calculations benchmarking and extrapolations

Oslo node Highly accurate calculations benchmarking and extrapolations Torgeir Ruden, with A. Halkier, P. Jørgensen, J. Olsen, W. Klopper, J. Gauss, P. Taylor Explicitly correlated methods Pål Dahle, collaboration

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,

The Interpretation of the Short Range Disorder in the Fluorene- TCNE Crystal Structure

Int. J. Mol. Sci. 2004, 5, 93-100 International Journal of Molecular Sciences ISSN 1422-0067 2004 by MDPI www.mdpi.net/ijms/ The Interpretation of the Short Range Disorder in the Fluorene- TCNE Crystal

Introduction to Density Functional Theory

1 Introduction to Density Functional Theory 21 February 2011; V172 P.Ravindran, FME-course on Ab initio Modelling of solar cell Materials 21 February 2011 Introduction to DFT 2 3 4 Ab initio Computational

Spring College on Computational Nanoscience May Variational Principles, the Hellmann-Feynman Theorem, Density Functional Theor

2145-25 Spring College on Computational Nanoscience 17-28 May 2010 Variational Principles, the Hellmann-Feynman Theorem, Density Functional Theor Stefano BARONI SISSA & CNR-IOM DEMOCRITOS Simulation Center

ELECTRONIC STRUCTURE OF MAGNESIUM OXIDE

Int. J. Chem. Sci.: 8(3), 2010, 1749-1756 ELECTRONIC STRUCTURE OF MAGNESIUM OXIDE P. N. PIYUSH and KANCHAN LATA * Department of Chemistry, B. N. M. V. College, Sahugarh, MADHIPUR (Bihar) INDIA ABSTRACT

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

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

Advanced Electronic Structure Theory Density functional theory. Dr Fred Manby

Advanced Electronic Structure Theory Density functional theory Dr Fred Manby fred.manby@bris.ac.uk http://www.chm.bris.ac.uk/pt/manby/ 6 Strengths of DFT DFT is one of many theories used by (computational)

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

NANOSTRUCTURED OXIDES: NEW MATERIALS FOR ENERGY AND ENVIRONMENT

NANOSTRUCTURED OXIDES: NEW MATERIALS FOR ENERGY AND ENVIRONMENT Quantum Chemistry Laboratory Dipartimento di Scienza dei Materiali Università Milano-Bicocca http://www.mater.unimib.it/utenti/pacchioni

Structure of Cement Phases from ab initio Modeling Crystalline C-S-HC

Structure of Cement Phases from ab initio Modeling Crystalline C-S-HC Sergey V. Churakov sergey.churakov@psi.ch Paul Scherrer Institute Switzerland Cement Phase Composition C-S-H H Solid Solution Model

Solid State Theory: Band Structure Methods

Solid State Theory: Band Structure Methods Lilia Boeri Wed., 11:15-12:45 HS P3 (PH02112) http://itp.tugraz.at/lv/boeri/ele/ Plan of the Lecture: DFT1+2: Hohenberg-Kohn Theorem and Kohn and Sham equations.

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

DFT augmented with an empirical dispersion term as applied to solids Bartolomeo Civalleri

MSSC2011 - Ab initio Modelling in Solid State Chemistry Torino, 05/09/2011 1 DFT augmented with an empirical dispersion term as applied to solids Bartolomeo Civalleri Theoretical Chemistry Group Department

A theoretical study of stability, electronic, and optical properties of GeC and SnC

JOURNAL OF APPLIED PHYSICS VOLUME 88, NUMBER 11 1 DECEMBER 2000 A theoretical study of stability, electronic, and optical properties of GeC and SnC Ravindra Pandey a) Department of Physics, Michigan Technological

The rôle of surfaces in prebiotic chemistry. Piero Ugliengo University of Torino Dip. Chimica Via P. Giuria, 7 - Torino

The rôle of surfaces in prebiotic chemistry Piero Ugliengo University of Torino Dip. Chimica Via P. Giuria, 7 - Torino 1 A collaborative work Dip. Chimica - NIS Centre Torino University TO BCN Dep. Quimica

Introduction to Tutorial Sessions

Michigan Tech University - Washington State University - University of Torino Ab initio Simulation of Crystalline Systems ASCS2006 September 17-22, 2006 - Spokane, Washington (USA) Introduction to Tutorial

Supporting Information. for

Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2016 Supporting Information for Isoreticular Zirconium-Based Metal-Organic Frameworks:

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

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

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

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

Note that if DFTTYP=NONE, an ab initio calculation will be performed, rather than density functional theory.

Input Description $DFT 2-52 ========================================================== $DFT group (relevant if DFTTYP is chosen) (relevant if SCFTYP=RHF,UHF,ROHF) Note that if DFTTYP=NONE, an ab initio

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

Hamiltonians: HF & DFT

ISAMS14 International School on Ab initio Modelling of Solids with CRYSTAL14 Regensburg, 0 5/07/014 1 Hamiltonians: HF & DFT and he dreamed that there was a ladder set up on the earth, the top of it reaching

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 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

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

One-electron Hamiltonians: HF & DFT

MSSC06 Ab initio Modelling in Solid State Chemistry Torino, 4 9/09/06 One-electron Hamiltonians: HF & DFT Bartolomeo Civalleri Department of Chemistry IS Centre of xcellence University of Torino bartolomeo.civalleri@unito.it

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

OVERVIEW OF QUANTUM CHEMISTRY METHODS

OVERVIEW OF QUANTUM CHEMISTRY METHODS Outline I Generalities Correlation, basis sets Spin II Wavefunction methods Hartree-Fock Configuration interaction Coupled cluster Perturbative methods III Density

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.

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,...)

HECToR CSE technical meeting, Oxford Parallel Algorithms for the Materials Modelling code CRYSTAL

HECToR CSE technical meeting, Oxford 2009 Parallel Algorithms for the Materials Modelling code CRYSTAL Dr Stanko Tomi Computational Science & Engineering Department, STFC Daresbury Laboratory, UK Acknowledgements

The vibrational spectrum of calcite (CaCO 3 ): an ab initio quantum-mechanical calculation

Phys Chem Minerals (2004) 31: 559 564 Ó Springer-Verlag 2004 DOI 10.1007/s00269-004-0418-7 ORIGINAL PAPER M. Prencipe Æ F. Pascale Æ C. M. Zicovich-Wilson V. R. Saunders Æ R. Orlando Æ R. Dovesi The vibrational

Introduction to Computational Chemistry Computational (chemistry education) and/or. (Computational chemistry) education

Introduction to Computational Chemistry Computational (chemistry education) and/or (Computational chemistry) education First one: Use computational tools to help increase student understanding of material

The electronic structure of materials 2 - DFT

Quantum mechanics 2 - Lecture 9 December 19, 2012 1 Density functional theory (DFT) 2 Literature Contents 1 Density functional theory (DFT) 2 Literature Historical background The beginnings: L. de Broglie

A local MP2 periodic study of crystalline argon

Journal of Physics: Conference Series A local MP2 periodic study of crystalline argon To cite this article: S Casassa et al 2008 J. Phys.: Conf. Ser. 117 012007 Recent citations - Laplace transformed MP2

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

FIRST-PRINCIPLES MODELING OF OXYGEN INTERACTION WITH ABO 3 -TYPE PEROVSKITE SURFACES

FIRST-PRINCIPLES MODELING OF OXYGEN INTERACTION WITH ABO 3 -TYPE PEROVSKITE SURFACES S. Piskunov, E.A. Kotomin, Yu.F. Zhukovskii, and V. Alexandrov FMNT 2010, Riga, March 17 Motivation: Oxygen adsorption

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

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

Vibrational properties of isotopically enriched materials: the case of calcite Ben Xu, Anna Hirsch, Leeor Kronik, and Kristin M.

Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 8 Electronic Supporting Information Vibrational properties of isotopically enriched materials: the

Density Functional Theory. Martin Lüders Daresbury Laboratory

Density Functional Theory Martin Lüders Daresbury Laboratory Ab initio Calculations Hamiltonian: (without external fields, non-relativistic) impossible to solve exactly!! Electrons Nuclei Electron-Nuclei

This is an author version of the contribution published on:

This is an author version of the contribution published on: M. De La Pierre, C. Carteret, L. Maschio, E. Andre, R. Orlando, R. Dovesi The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined

Introduction to DFT and Density Functionals. by Michel Côté Université de Montréal Département de physique

Introduction to DFT and Density Functionals by Michel Côté Université de Montréal Département de physique Eamples Carbazole molecule Inside of diamant Réf: Jean-François Brière http://www.phys.umontreal.ca/~michel_

Multi-reference Density Functional Theory. COLUMBUS Workshop Argonne National Laboratory 15 August 2005

Multi-reference Density Functional Theory COLUMBUS Workshop Argonne National Laboratory 15 August 2005 Capt Eric V. Beck Air Force Institute of Technology Department of Engineering Physics 2950 Hobson

Establishing Quantum Monte Carlo and Hybrid Density Functional Theory as Benchmarking Tools for Complex Solids

Establishing Quantum Monte Carlo and Hybrid Density Functional Theory as Benchmarking Tools for Complex Solids Kevin P. Driver, Ph.D. Defense, February 1, 011 Outline 1) Introduction: Quantum mechanics

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

THE PERFORMANCE OF DENSITY FUNCTIONALS WITH RESPECT TO THE CORRELATION CONSISTENT BASIS SETS. Xuelin Wang, B.S., M.S

THE PERFORMANCE OF DENSITY FUNCTIONALS WITH RESPECT TO THE CORRELATION CONSISTENT BASIS SETS Xuelin Wang, B.S., M.S Dissertation Prepared for the Degree of DOCTOR OF PHILOSOPHY UNIVERSITY OF NORTH TEXAS

A BADER S TOPOLOGICAL APPROACH FOR THE CHARACTERIZATION OF PRESSURE INDUCED PHASE TRANSITIONS

A BADER S TOPOLOGICAL APPROACH FOR THE CHARACTERIZATION OF PRESSURE INDUCED PHASE TRANSITIONS FILIPPO PARISI Dipartimento di Matematica e Geoscienze, Università di Trieste, Via E. Weiss 2, 34128 Trieste,

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

Pseudopotentials: design, testing, typical errors

Pseudopotentials: design, testing, typical errors Kevin F. Garrity Part 1 National Institute of Standards and Technology (NIST) Uncertainty Quantification in Materials Modeling 2015 Parameter free calculations.

arxiv:physics/ v1 [physics.comp-ph] 19 Dec 2005

Analytical Hartree-Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions K. Doll Institut für Mathematische Physik, TU Braunschweig, Mendelssohnstraße 3, D-38106

Short Course on Density Functional Theory and Applications III. Implementations

Short Course on Density Functional Theory and Applications III. Implementations Samuel B. Trickey Sept. 2008 Quantum Theory Project Dept. of Physics and Dept. of Chemistry trickey@qtp.ufl.edu KS E xc and