Structure of Cement Phases from ab initio Modeling Crystalline C-S-HC
|
|
- Noel Carpenter
- 5 years ago
- Views:
Transcription
1 Structure of Cement Phases from ab initio Modeling Crystalline C-S-HC Sergey V. Churakov Paul Scherrer Institute Switzerland
2 Cement Phase Composition C-S-H H Solid Solution Model C-S-H C-S-H Lothenbach &Winnefelf(2006) after Kulik & Kersten (2001) Lothenbach et al. (2008)
3 Possible end-members for Amorphous C-S-H C H Solid Solutions CSH C-S-H (I): H Tobermorite (I): Anomalous Solid Solution Normal Tobermorite Ca 5-x Si 6 O 17-2x 2x(OH) Solid Solution 2x 5H 2 O Ca/Si = = Ca 4 Si 6 O 15 (OH) H 2 O Ca 4.5 Si O 16 (OH) 16 5H 2 O C-S-H H (II): Normal Tobermorite Jennite Solid Solution Ca/Si = Ca 4.5 Si 6 O 16 (OH) 5H 2 O Ca 9 Si 6 O 18 (OH) 6 8H 2 O Further relevant C-S-H C H Phases Xonotlite: Ca 6 Si 6 O 17 (OH) 2
4 Nuclear Energy and Safety Research Department Basic Structural Elements of C-S-H Phases Xonotlite 11 Å Tobermorite Jennite Ca6Si6O17(OH)2 Ca4+xSi6O15+2x(OH)2-2x 5H2O Ca9Si6O18(OH)6 8H2O 11 Å 7Å Silicate chain Ca-Layer c b a c b b
5 Method Molecular Dynamics (MD) Newton Equation M k 2 d R dt k 2 = U ( R) R k Must be known Γ({ R k},{ R& k}) Ensemble of position and velocities Average over Ensemble Structure: Bond distances Crystallographic positions Thermodynamics: Energies Temperature Dynamics: IR spectra Diffusion
6 Interaction Potentials Nuclear Energy and Safety Research Department Ab Initio methods Solve Schrödinger equation to obtain energy and forces 2 h 2m 2 Ψ + UΨ = EΨ Empirical force field methods intra-molecular: harmonic bond stretching, bending inter-molecular: electrostatic and van der Waals interaction Ab Initio <=> Empirical Computationally expensive Valid for any P-T conditions and chemistry Correct description of bond breaking/forming up to ~ n 10 2 atoms up to ~ n 10 ps Fast computation Must be calibrated for the system of interest Fail to describe bond breaking/forming up to ~ n 10 6 atoms up to ~ n 10 2 ns
7 Density functional theory Hohenberg & Kohn, 1964; Kohn & Sham 1965; Nuclear Energy and Safety Research Department Schrödinger Equation HΨ( R N ) = EΨ( R3 3 N Kohn-Sham Equation ) Exact Hamiltonian 3N dimensional problem far too complex :-(( H H KS KS ψ ( r ψ 1 N 3 ( r ) = ε... 3 ) = ε KS 1 ψ ( r KS N 1 ψ N 3 ) ( r 3 ) Approximate Hamiltonian 3 dimensional problem but can be solved! :-)) H KS = Kinetic Energy Coulomb Interactio n of Electrons 678 Nuclei Electrons Electrons el + Vˆ ext ( Rnuc ) + Vˆ Hartree [ ρ ] Exact Coulomb Interactio n Quantum effects el Vˆ xc[ ρ ] Approximat ion el ρ ( r) = ψ i ( r) i 2 Major uncertainty
8 xc Nuclear Energy and Safety Research Department Approximations for Exchange and Correlation functional el local density approximation (LDA) Vˆ xc[ ρ ( r homogeneous electron gas generalized gradient approximation (BLYP, PBE,...) ˆ el el V [ ρ ( r), ρ ( r)] Vˆ )] Pseudopotential approximation Radial Electron Wavefuctions in Si Atom an example for Si atom all electro vs. pseudo wavefunctions xc Core Region Valence Region Core Region Valence Region 1s 3s Plane Waves ψ = e i k 2s R [bohr] c i, k ikr Basis set 3s pseudowavefunction 3s true wavefunction R [bohr] Gaussian basis set ψ = i,μϕ μ ϕ μ ( α, l, m, n) = Ne i c αr l m n μ 2 x y z
9 DFT approach used in this work CPMD code (used for oblique supercell) Plane Wave basis set 70 Ry cut-off BLYP functional, MT-pseudopotentials Car-Parrinello MD CP2K/Quickstep code (used for orthogonal supercell) Gaussian and Plane Wave basis set Triple-ζ basis for O and H, double-ζ for Si and Ca PBE functional, Goedeker - pseudopotentials Born Oppenheimer MD
10 Q 2 Xonotlite Ca 6 Si 6 O 17 (OH) 2 Ideal structure from X-ray X studies: Q 3 Experimental Observations NMR: Presence of both Q 2, Q 3 and Q 1 sites Presence OH with different environment and molecular H 2 O IR and TG/DTA: Presence of molecular H 2 O Calculated IR spectra EDS: Ca:Si > 1.0 in disordered samples Experimental arb. units ν Η [cm ] Possible defect formation mechanism {Si} X Si + 2H 2 O ={4H} X Si + SiO 2 CPMD, BLYP, MT-PP, 80 Ry
11 Assumed Defect Formation Mechanism {Si} X Si + 2H 2 O ={4H} X Si + SiO 2 Δ57 kj/mol Δ40 kj/mol Δ5 5 kj/mol Δ0 0 kj/mol {4H} x Q3 {4H} x Q2 {8H} x {Q3,Q3} {8H} x {Q2,Q3} CPMD, BLYP, MT-PP, 80 Ry Churakov & Mandaliev (2008) CCR
12 Thermodynamics of Defects in Xonotlite 2{H = 4 } Q {Si} + 3 Q {Si 3 2} Q3, Q {H 3 8} Q3, Q 3 [{Si2} ][ {H8} ] ΔE Q, Q Q, Q = exp 2 [{H } {Si} ] RT 4 Q 3 Q { Si } 2 Q 3, Q3 1.0 { H } 8 Q Q 3 3, 3 mole fraction K 500K { H 4 } Q { Q 3 Si} Churakov & Mandaliev (2008) CCR
13 Structure of Defects in Xonotlite Nuclear Energy and Safety Research Department Idealized Structure Structure with Defects Si-OH {4H} x Q3 Ca-OH {8H} x {Q3,Q3} H 2 O Churakov & Mandaliev (2008) CCR
14 IR spectra Nuclear Energy and Safety Research Department Ideal arb. units Experimental ν Η [cm ] arb. units Q 3 O10 O9 O5 O6 Structure with defects O ν Η [cm ] Churakov & Mandaliev (2008) CCR
15 Structure of 11 Å Tobermorite Nuclear Energy and Safety Research Department Anomalous Tobermorite Ca 4 Si 6 O 15 (OH) 2 5H 2 O Normal Tobermorite Ca 4.5 Si 6 O 16 (OH) 5H 2 O
16 Anomalous 11 Å Tobermorite Ca 4 Si 6 O 15 (OH) 2 5H 2 O Nuclear Energy and Safety Research Department 20 ps NVE ab initio MD trajectory T~ 310 K cp2k/quickstep/gpw, PBE, DZP(Ca,Si), TZ2P(O,H)
17 Preserential orientation of water molecules in anomalous 11 Å Tobermorite A B C D O2 O1 W2 O7 W2 W6 W1,3 O6 W6 O1,O7 W2 W6 W1,3 O6 W6 O1,O7 W2 W3 O1,W2 O7,W2 W1 W6 O6 W3 W2 W1 W6 c c c c b a a b Churakov (2009) Amer. Miner.
18 Preferential orientation of water molecules in anomalous 11 Å Tobermorite 506K 321K c W3 O7,W2 O1,W2 W6 W1 O6 W3 W2 W6 W c, [Å] arb. units W3 W1 arb. units ΔR HB, [Å] h(t) K 506K W1 W c, [Å] b Churakov (2009) Amer. Miner. ΔR HB, [Å] h(t) t, [ps] t, [ps]
19 Normal 11 Å Tobermorite Ca 4.5 Si 6 O 16 (OH) 5H 2 O Nuclear Energy and Safety Research Department Merlino et al. (2001) X-ray diffraction
20 Supercell setup Normal 11 Å Tobermorite Ca 4.5 Si 6 O 16 (OH) 5H 2 O Nuclear Energy and Safety Research Department Set 0 Set I Set II Ca2* b a Set III Set IV Set V Merlino et al. (2001) X-ray diffraction
21 Normal 11 Å Tobermorite Nuclear Energy and Safety Research Department Ca 4.5 Si 6 O 16 (OH) 5H 2 O Snapshot form ab initio MD AI MD, PBE, cp2k/quickstep/gpw, 310 K Churakov (2009) EJM
22 X-ray diffraction Normal Tobermorite Nuclear Energy and Safety Research Department Snapshot form ab initio MD Merlino et al. (2001) cp2k/quickstep/gpw, PBE, 310 K
23 Structure of interlayer Ca ion in Normal Tobermorite W6 O7 O6 O1 W6 O1,7 O6 W3 W2 W1 W2 W1,3 W6 O6 W6 O1,7 O2 O6 c c b a Churakov (2009) EJM
24 Calculated vibrational density of state Normal 11 Å Tobermorite W6 O7 W3 W6 O6 W2 O6 O1 W1 b c arb. units CaW1, CaW3 W1, W3 W6 W2 CaW2 c O2 O1 W2 O7 b W2 c W6 W1,3 O6 W6 a O1,O7 W2 OH ν, cm -1 Measured IR spectra ν, cm -1 Yu et al. (1999) 4000 Churakov (2009) EJM
25 Jennite Experimental Observations Ca 9 Si 6 O 18 (OH) 6 8H 2 O XRD: Presence of both Q 2 sites only Presence >Ca-OH linkage only NMR: Presence of both Q 2, and Q 1 sites Presence both >Si-OH and >Ca-OH linkage Bonaccorsi et al. (2004)
26 Jennite Ca 9 Si 6 O 18 (OH) 6 8H 2 O Dynamic Proton Distribution log(ρ H (Γ)) ~ -ΔE/kT O13 O12 R[O8-W1] O8..H..O13 O8..H..O13 W2 W1 O14 R[O8-W1] O8..H..W2 R[W1H] - R[O8H] O8..H..W2 c O11 O13 O12 O2 O11 O2 R[O8-W1] R[W1H] - R[O8H] O8..H..W1 O8..H..W1 b R[W1H] - R[O8H] ΔE = kj mol K MD CPMD, BLYP, MT-PP, 70 Ry Churakov (2008) CNR
27 Summary structure of C-S-H C H phase Xonotlite, Tobermorite and Jennite Nuclear Energy and Safety Research Department Distribution of water and cations in the interlayer of tobermorite and jennite IR and NMR spectra are interpreted on the basis of calculation Preferential formations of defects in Q 3 sites in xonotlite Preferential stability of defects in bridging tetrahedra of CSH phases Dangling O-sites O on the bridging Si tetrahedra of jennite are de-protonated The dangling de-protonated sites are likely sorption sites
28 Acknowledgments Peter Mandaliev Jan Tits Erich Wieland Dmitri Kulik Marcella Iannuzzi-Mauri Matthias Krack
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
More informationExchange Correlation Functional Investigation of RT-TDDFT on a Sodium Chloride. Dimer. Philip Straughn
Exchange Correlation Functional Investigation of RT-TDDFT on a Sodium Chloride Dimer Philip Straughn Abstract Charge transfer between Na and Cl ions is an important problem in physical chemistry. However,
More informationKey concepts in Density Functional Theory (I) Silvana Botti
From the many body problem to the Kohn-Sham scheme European Theoretical Spectroscopy Facility (ETSF) CNRS - Laboratoire des Solides Irradiés Ecole Polytechnique, Palaiseau - France Temporary Address: Centre
More informationDensity Functional Theory
Density Functional Theory March 26, 2009 ? DENSITY FUNCTIONAL THEORY is a method to successfully describe the behavior of atomic and molecular systems and is used for instance for: structural prediction
More informationTeoría 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
More informationAb initio molecular dynamics
Ab initio molecular dynamics Kari Laasonen, Physical Chemistry, Aalto University, Espoo, Finland (Atte Sillanpää, Jaakko Saukkoriipi, Giorgio Lanzani, University of Oulu) Computational chemistry is a field
More informationCar-Parrinello Molecular Dynamics
Car-Parrinello Molecular Dynamics Eric J. Bylaska HPCC Group Moral: A man dreams of a miracle and wakes up with loaves of bread Erich Maria Remarque Molecular Dynamics Loop (1) Compute Forces on atoms,
More informationElectrochemistry project, Chemistry Department, November Ab-initio Molecular Dynamics Simulation
Electrochemistry project, Chemistry Department, November 2006 Ab-initio Molecular Dynamics Simulation Outline Introduction Ab-initio concepts Total energy concepts Adsorption energy calculation Project
More informationElectronic structure calculations: fundamentals George C. Schatz Northwestern University
Electronic structure calculations: fundamentals George C. Schatz Northwestern University Electronic Structure (often called Quantum Chemistry) calculations use quantum mechanics to determine the wavefunctions
More informationIntroduction 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
More informationMolecular Mechanics. I. Quantum mechanical treatment of molecular systems
Molecular Mechanics I. Quantum mechanical treatment of molecular systems The first principle approach for describing the properties of molecules, including proteins, involves quantum mechanics. For example,
More informationSet the initial conditions r i. Update neighborlist. Get new forces F i
v Set the initial conditions r i ( t 0 ), v i ( t 0 ) Update neighborlist Quantum mechanical models Get new forces F i ( r i ) Solve the equations of motion numerically over time step Δt : r i ( t n )
More informationAn 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
More informationQuantum Mechanical Simulations
Quantum Mechanical Simulations Prof. Yan Wang Woodruff School of Mechanical Engineering Georgia Institute of Technology Atlanta, GA 30332, U.S.A. yan.wang@me.gatech.edu Topics Quantum Monte Carlo Hartree-Fock
More informationAlgorithms and Computational Aspects of DFT Calculations
Algorithms and Computational Aspects of DFT Calculations Part I Juan Meza and Chao Yang High Performance Computing Research Lawrence Berkeley National Laboratory IMA Tutorial Mathematical and Computational
More informationDensity Functional Theory
Chemistry 380.37 Fall 2015 Dr. Jean M. Standard October 28, 2015 Density Functional Theory What is a Functional? A functional is a general mathematical quantity that represents a rule to convert a function
More informationDensity 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
More informationThe 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
More informationReactivity and Organocatalysis. (Adalgisa Sinicropi and Massimo Olivucci)
Reactivity and Organocatalysis (Adalgisa Sinicropi and Massimo Olivucci) The Aldol Reaction - O R 1 O R 1 + - O O OH * * H R 2 R 1 R 2 The (1957) Zimmerman-Traxler Transition State Counterion (e.g. Li
More informationDensity Functional Theory
Density Functional Theory Iain Bethune EPCC ibethune@epcc.ed.ac.uk Overview Background Classical Atomistic Simulation Essential Quantum Mechanics DFT: Approximations and Theory DFT: Implementation using
More informationIntroduction to density-functional theory. Emmanuel Fromager
Institut de Chimie, Strasbourg, France Page 1 Emmanuel Fromager Institut de Chimie de Strasbourg - Laboratoire de Chimie Quantique - Université de Strasbourg /CNRS M2 lecture, Strasbourg, France. Institut
More informationLecture 8: Introduction to Density Functional Theory
Lecture 8: Introduction to Density Functional Theory Marie Curie Tutorial Series: Modeling Biomolecules December 6-11, 2004 Mark Tuckerman Dept. of Chemistry and Courant Institute of Mathematical Science
More informationComputational Chemistry. An Introduction to Molecular Dynamic Simulations
Computational Chemistry An Introduction to Molecular Dynamic Simulations Computational chemistry simulates chemical structures and reactions numerically, based in full or in part on the fundamental laws
More informationMD simulation: output
Properties MD simulation: output Trajectory of atoms positions: e. g. diffusion, mass transport velocities: e. g. v-v autocorrelation spectrum Energies temperature displacement fluctuations Mean square
More informationCE 530 Molecular Simulation
1 CE 530 Molecular Simulation Lecture 14 Molecular Models David A. Kofke Department of Chemical Engineering SUNY Buffalo kofke@eng.buffalo.edu 2 Review Monte Carlo ensemble averaging, no dynamics easy
More informationDFT 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
More informationSession 1. Introduction to Computational Chemistry. Computational (chemistry education) and/or (Computational chemistry) education
Session 1 Introduction to Computational Chemistry 1 Introduction to Computational Chemistry Computational (chemistry education) and/or (Computational chemistry) education First one: Use computational tools
More informationIntro to ab initio methods
Lecture 2 Part A Intro to ab initio methods Recommended reading: Leach, Chapters 2 & 3 for QM methods For more QM methods: Essentials of Computational Chemistry by C.J. Cramer, Wiley (2002) 1 ab initio
More informationFundamentals and applications of Density Functional Theory Astrid Marthinsen PhD candidate, Department of Materials Science and Engineering
Fundamentals and applications of Density Functional Theory Astrid Marthinsen PhD candidate, Department of Materials Science and Engineering Outline PART 1: Fundamentals of Density functional theory (DFT)
More informationCLIMBING 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
More informationThe 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
More informationFirst-principles Molecular Dynamics Simulations
First-principles Molecular Dynamics Simulations François Gygi University of California, Davis fgygi@ucdavis.edu http://eslab.ucdavis.edu http://www.quantum-simulation.org MICCoM Computational School, Jul
More informationGEM4 Summer School OpenCourseWare
GEM4 Summer School OpenCourseWare http://gem4.educommons.net/ http://www.gem4.org/ Lecture: Molecular Mechanics by Ju Li. Given August 9, 2006 during the GEM4 session at MIT in Cambridge, MA. Please use
More informationAb initio phonon calculations in mixed systems
Ab initio phonon calculations in mixed systems Andrei Postnikov apostnik@uos.de Outline: Experiment vs. ab initio theory Ways of theory: linear response and frozen phonon approaches Applications: Be x
More informationDENSITY FUNCTIONAL THEORY FOR NON-THEORISTS JOHN P. PERDEW DEPARTMENTS OF PHYSICS AND CHEMISTRY TEMPLE UNIVERSITY
DENSITY FUNCTIONAL THEORY FOR NON-THEORISTS JOHN P. PERDEW DEPARTMENTS OF PHYSICS AND CHEMISTRY TEMPLE UNIVERSITY A TUTORIAL FOR PHYSICAL SCIENTISTS WHO MAY OR MAY NOT HATE EQUATIONS AND PROOFS REFERENCES
More informationAb Ini'o Molecular Dynamics (MD) Simula?ons
Ab Ini'o Molecular Dynamics (MD) Simula?ons Rick Remsing ICMS, CCDM, Temple University, Philadelphia, PA What are Molecular Dynamics (MD) Simulations? Technique to compute statistical and transport properties
More informationComputational Modeling Software and their applications
Computational Modeling Software and their applications June 21, 2011 Damilola Daramola Center for Electrochemical Engineering Research ABC s of electrochemistry Introduction Computational Modeling the
More informationDensity Functional Theory (DFT)
Density Functional Theory (DFT) An Introduction by A.I. Al-Sharif Irbid, Aug, 2 nd, 2009 Density Functional Theory Revolutionized our approach to the electronic structure of atoms, molecules and solid
More information1 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
More informationPseudopotentials: design, testing, typical errors
Pseudopotentials: design, testing, typical errors Kevin F. Garrity Part 1 National Institute of Standards and Technology (NIST) Uncertainty Quantification in Materials Modeling 2015 Parameter free calculations.
More informationAb initio calculations for potential energy surfaces. D. Talbi GRAAL- Montpellier
Ab initio calculations for potential energy surfaces D. Talbi GRAAL- Montpellier A theoretical study of a reaction is a two step process I-Electronic calculations : techniques of quantum chemistry potential
More informationInstitut 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
More informationIntroduction to first-principles modelling and CASTEP
to first-principles modelling and Phil Hasnip to + Atomistic Simulations If we know what the bonding in a material is beforehand, then we can often find good expressions for the forces between atoms, e.g.
More informationMolecular Mechanics: The Ab Initio Foundation
Molecular Mechanics: The Ab Initio Foundation Ju Li GEM4 Summer School 2006 Cell and Molecular Mechanics in BioMedicine August 7 18, 2006, MIT, Cambridge, MA, USA 2 Outline Why are electrons quantum? Born-Oppenheimer
More informationIntroduction 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
More informationIntroduction 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
More informationCHE3935. Lecture 4 Quantum Mechanical Simulation Methods Continued
CHE3935 Lecture 4 Quantum Mechanical Simulation Methods Continued 1 OUTLINE Review Introduction to CPMD MD and ensembles The functionals of density functional theory Return to ab initio methods Binding
More informationMulti-Scale Modeling from First Principles
m mm Multi-Scale Modeling from First Principles μm nm m mm μm nm space space Predictive modeling and simulations must address all time and Continuum Equations, densityfunctional space scales Rate Equations
More informationTime-dependent density functional theory
Time-dependent density functional theory E.K.U. Gross Max-Planck Institute for Microstructure Physics OUTLINE LECTURE I Phenomena to be described by TDDFT Some generalities on functional theories LECTURE
More informationElectronic Structure Calculations and Density Functional Theory
Electronic Structure Calculations and Density Functional Theory Rodolphe Vuilleumier Pôle de chimie théorique Département de chimie de l ENS CNRS Ecole normale supérieure UPMC Formation ModPhyChem Lyon,
More informationIntroduction to Computational Chemistry
Introduction to Computational Chemistry Vesa Hänninen Laboratory of Physical Chemistry room B430, Chemicum 4th floor vesa.hanninen@helsinki.fi September 3, 2013 Introduction and theoretical backround September
More informationIntroduction to DFT and Density Functionals. by Michel Côté Université de Montréal Département de physique
Introduction to DFT and Density Functionals by Michel Côté Université de Montréal Département de physique Eamples Carbazole molecule Inside of diamant Réf: Jean-François Brière http://www.phys.umontreal.ca/~michel_
More informationSpring 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
More informationElectronic structure, plane waves and pseudopotentials
Electronic structure, plane waves and pseudopotentials P.J. Hasnip Spectroscopy Workshop 2009 We want to be able to predict what electrons and nuclei will do from first principles, without needing to know
More information2. TranSIESTA 1. SIESTA. DFT In a Nutshell. Introduction to SIESTA. Boundary Conditions: Open systems. Greens functions and charge density
1. SIESTA DFT In a Nutshell Introduction to SIESTA Atomic Orbitals Capabilities Resources 2. TranSIESTA Transport in the Nanoscale - motivation Boundary Conditions: Open systems Greens functions and charge
More informationIntroduction to DFTB. Marcus Elstner. July 28, 2006
Introduction to DFTB Marcus Elstner July 28, 2006 I. Non-selfconsistent solution of the KS equations DFT can treat up to 100 atoms in routine applications, sometimes even more and about several ps in MD
More informationModule 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
More informationExample questions for Molecular modelling (Level 4) Dr. Adrian Mulholland
Example questions for Molecular modelling (Level 4) Dr. Adrian Mulholland 1) Question. Two methods which are widely used for the optimization of molecular geometies are the Steepest descents and Newton-Raphson
More informationAdvanced 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)
More informationPseudopotentials 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?
More informationThe 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
More informationSolid 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.
More informationComputational Chemistry I
Computational Chemistry I Text book Cramer: Essentials of Quantum Chemistry, Wiley (2 ed.) Chapter 3. Post Hartree-Fock methods (Cramer: chapter 7) There are many ways to improve the HF method. Most of
More informationA Molecular Dynamics Simulation of a Homogeneous Organic-Inorganic Hybrid Silica Membrane
A Molecular Dynamics Simulation of a Homogeneous Organic-Inorganic Hybrid Silica Membrane Supplementary Information: Simulation Procedure and Physical Property Analysis Simulation Procedure The molecular
More informationDensity Functional Theory: from theory to Applications
Density Functional Theory: from theory to Applications Uni Mainz May 27, 2012 Large barrier-activated processes time-dependent bias potential extended Lagrangian formalism Basic idea: during the MD dynamics
More informationBert de Groot, Udo Schmitt, Helmut Grubmüller
Computergestützte Biophysik I Bert de Groot, Udo Schmitt, Helmut Grubmüller Max Planck-Institut für biophysikalische Chemie Theoretische und Computergestützte Biophysik Am Fassberg 11 37077 Göttingen Tel.:
More informationTight-Binding Model of Electronic Structures
Tight-Binding Model of Electronic Structures Consider a collection of N atoms. The electronic structure of this system refers to its electronic wave function and the description of how it is related to
More informationRecent advances in development of single-point orbital-free kinetic energy functionals
PacifiChem 2010 p. 1/29 Recent advances in development of single-point orbital-free kinetic energy functionals Valentin V. Karasiev vkarasev@qtp.ufl.edu Quantum Theory Project, Departments of Physics and
More informationElectron Correlation
Electron Correlation Levels of QM Theory HΨ=EΨ Born-Oppenheimer approximation Nuclear equation: H n Ψ n =E n Ψ n Electronic equation: H e Ψ e =E e Ψ e Single determinant SCF Semi-empirical methods Correlation
More informationAl 2 O 3. Al Barrier Layer. Pores
Overview of DFT Calculations for Nanoscience and Nanotechnology Oğuz Gülseren Al 2 O 3 Al Barrier Layer Pores Jules Verne A Trip to the Moon, 1865 Nanostructures: a. Contain a countable number of atoms
More informationIntroduction to Computational Quantum Chemistry: Theory
Introduction to Computational Quantum Chemistry: Theory Dr Andrew Gilbert Rm 118, Craig Building, RSC 3108 Course Lectures 2007 Introduction Hartree Fock Theory Configuration Interaction Lectures 1 Introduction
More informationLarge Scale Electronic Structure Calculations
Large Scale Electronic Structure Calculations Jürg Hutter University of Zurich 8. September, 2008 / Speedup08 CP2K Program System GNU General Public License Community Developers Platform on "Berlios" (cp2k.berlios.de)
More informationSupporting Information for. Dynamics Study"
Supporting Information for "CO 2 Adsorption and Reactivity on Rutile TiO 2 (110) in Water: An Ab Initio Molecular Dynamics Study" Konstantin Klyukin and Vitaly Alexandrov,, Department of Chemical and Biomolecular
More informationQuantum Chemical Simulations and Descriptors. Dr. Antonio Chana, Dr. Mosè Casalegno
Quantum Chemical Simulations and Descriptors Dr. Antonio Chana, Dr. Mosè Casalegno Classical Mechanics: basics It models real-world objects as point particles, objects with negligible size. The motion
More informationBefore we start: Important setup of your Computer
Before we start: Important setup of your Computer change directory: cd /afs/ictp/public/shared/smr2475./setup-config.sh logout login again 1 st Tutorial: The Basics of DFT Lydia Nemec and Oliver T. Hofmann
More informationAndré Schleife Department of Materials Science and Engineering
André Schleife Department of Materials Science and Engineering Yesterday you (should have) learned this: http://upload.wikimedia.org/wikipedia/commons/e/ea/ Simple_Harmonic_Motion_Orbit.gif 1. deterministic
More informationElectronic 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
More informationThe Projector Augmented Wave method
The Projector Augmented Wave method Advantages of PAW. The theory. Approximations. Convergence. 1 The PAW method is... What is PAW? A technique for doing DFT calculations efficiently and accurately. An
More informationIntroduction to First-Principles Method
Joint ICTP/CAS/IAEA School & Workshop on Plasma-Materials Interaction in Fusion Devices, July 18-22, 2016, Hefei Introduction to First-Principles Method by Guang-Hong LU ( 吕广宏 ) Beihang University Computer
More informationKey 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
More informationYingwei Wang Computational Quantum Chemistry 1 Hartree energy 2. 2 Many-body system 2. 3 Born-Oppenheimer approximation 2
Purdue University CHM 67300 Computational Quantum Chemistry REVIEW Yingwei Wang October 10, 2013 Review: Prof Slipchenko s class, Fall 2013 Contents 1 Hartree energy 2 2 Many-body system 2 3 Born-Oppenheimer
More informationWater Oxidation on Porphyrines. A First-principles Study ADAM ARVIDSSON
Water Oxidation on Porphyrines A First-principles Study ADAM ARVIDSSON Department of Applied Physics Division of Chemical Physics Chalmers University of Technology Gothenburg, Sweden 2014 Thesis for the
More informationIntroduction to Vibrational Spectroscopy
Introduction to Vibrational Spectroscopy Harmonic oscillators The classical harmonic oscillator The uantum mechanical harmonic oscillator Harmonic approximations in molecular vibrations Vibrational spectroscopy
More informationDFT and beyond: Hands-on Tutorial Workshop Tutorial 1: Basics of Electronic Structure Theory
DFT and beyond: Hands-on Tutorial Workshop 2011 Tutorial 1: Basics of Electronic Structure Theory V. Atalla, O. T. Hofmann, S. V. Levchenko Theory Department, Fritz-Haber-Institut der MPG Berlin July 13,
More informationMD Thermodynamics. Lecture 12 3/26/18. Harvard SEAS AP 275 Atomistic Modeling of Materials Boris Kozinsky
MD Thermodynamics Lecture 1 3/6/18 1 Molecular dynamics The force depends on positions only (not velocities) Total energy is conserved (micro canonical evolution) Newton s equations of motion (second order
More informationAb initio molecular dynamics
Ab initio molecular dynamics Molecular dynamics Why? allows realistic simulation of equilibrium and transport properties in Nature ensemble averages can be used for statistical mechanics time evolution
More informationAb initio molecular dynamics: Basic Theory and Advanced Met
Ab initio molecular dynamics: Basic Theory and Advanced Methods Uni Mainz October 30, 2016 Bio-inspired catalyst for hydrogen production Ab-initio MD simulations are used to learn how the active site
More informationProjector augmented wave Implementation
Projector augmented wave Implementation Peter. E. Blöchl Institute for Theoretical Physics Clausthal University of Technology, Germany http://www.pt.tu-clausthal.de/atp/ 1 = Projector augmented wave +
More informationMO Calculation for a Diatomic Molecule. /4 0 ) i=1 j>i (1/r ij )
MO Calculation for a Diatomic Molecule Introduction The properties of any molecular system can in principle be found by looking at the solutions to the corresponding time independent Schrodinger equation
More informationAb initio molecular dynamics and nuclear quantum effects
Ab initio molecular dynamics and nuclear quantum effects Luca M. Ghiringhelli Fritz Haber Institute Hands on workshop density functional theory and beyond: First principles simulations of molecules and
More informationIntroduction to Computational Chemistry: Theory
Introduction to Computational Chemistry: Theory Dr Andrew Gilbert Rm 118, Craig Building, RSC andrew.gilbert@anu.edu.au 3023 Course Lectures Introduction Hartree Fock Theory Basis Sets Lecture 1 1 Introduction
More informationBasics 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
More informationDept of Mechanical Engineering MIT Nanoengineering group
1 Dept of Mechanical Engineering MIT Nanoengineering group » To calculate all the properties of a molecule or crystalline system knowing its atomic information: Atomic species Their coordinates The Symmetry
More informationIntegrated Computational Materials Engineering Education
Integrated Computational Materials Engineering Education Lecture on Density Functional Theory An Introduction Mark Asta Dept. of Materials Science and Engineering, University of California, Berkeley &
More informationSupporting Information for. Ab Initio Metadynamics Study of VO + 2 /VO2+ Redox Reaction Mechanism at the Graphite. Edge Water Interface
Supporting Information for Ab Initio Metadynamics Study of VO + 2 /VO2+ Redox Reaction Mechanism at the Graphite Edge Water Interface Zhen Jiang, Konstantin Klyukin, and Vitaly Alexandrov,, Department
More informationParameterization of a reactive force field using a Monte Carlo algorithm
Parameterization of a reactive force field using a Monte Carlo algorithm Eldhose Iype (e.iype@tue.nl) November 19, 2015 Where innovation starts Thermochemical energy storage 2/1 MgSO 4.xH 2 O+Q MgSO 4
More informationChemistry 334 Part 2: Computational Quantum Chemistry
Chemistry 334 Part 2: Computational Quantum Chemistry 1. Definition Louis Scudiero, Ben Shepler and Kirk Peterson Washington State University January 2006 Computational chemistry is an area of theoretical
More informationStudy of Ozone in Tribhuvan University, Kathmandu, Nepal. Prof. S. Gurung Central Department of Physics, Tribhuvan University, Kathmandu, Nepal
Study of Ozone in Tribhuvan University, Kathmandu, Nepal Prof. S. Gurung Central Department of Physics, Tribhuvan University, Kathmandu, Nepal 1 Country of the Mt Everest 2 View of the Mt Everest 3 4 5
More informationThe 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
More informationAN INTRODUCTION TO QUANTUM CHEMISTRY. Mark S. Gordon Iowa State University
AN INTRODUCTION TO QUANTUM CHEMISTRY Mark S. Gordon Iowa State University 1 OUTLINE Theoretical Background in Quantum Chemistry Overview of GAMESS Program Applications 2 QUANTUM CHEMISTRY In principle,
More information