How to compute the projected density of states (PDOS) Javier Junquera
|
|
|
- Lesley Leonard
- 5 years ago
- Views:
Transcription
1 How to compute the projected density of states (PDOS) Javier Junquera
2 Density Of States (DOS) the number of one-electron levels between E and E + de SrTiO 3 bulk Units: (Energy) -1
3 Projected Density Of States (PDOS) the number of one-electron levels with weight on orbital µ between E and E + de Coefficients of the eigenvector with eigenvalue Overlap matrix of the atomic basis Units: (Energy) -1 Relation between the DOS and PDOS:
4 Normalization of the DOS and PDOS Number of bands per k-point Number of atomic orbitals in the unit cell Number of electrons in the unit cell Occupation factor at energy E
5 Important labels to compute the density of states and the projected density of states %block ProjectedDensityOfStates ev %endblock ProjectedDensityOfStates %PDOS.kgrid_Monkhorst_Pack %end PDOS.kgrid_Monkhorst_Pack A separate set of k-points, usually on a finer grid than the one used to achieve self-consistency. Same format as the Monkhorst-Pack grid.
6 How to compute the DOS and PDOS %block ProjectedDensityOfStates ev %endblock ProjectedDensityOfStates : Energy window where the DOS and PDOS will be computed (relative to the program s zero, i.e. the same as the eigenvalues printed by the program)
7 The eigenvalues are broadening by a gaussian to smooth the shape of the DOS and PDOS σ related with the FWHM
8 How to compute the DOS and PDOS %block ProjectedDensityOfStates ev %endblock ProjectedDensityOfStates : Energy window where the DOS and PDOS will be computed (relative to the program s zero, i.e. the same as the eigenvalues printed by the program) : Peak width of the gaussian used to broad the eigenvalues (energy) It should be twice as large as the fictitious electronic temperature used during self-consistency. In this example: ElectronicTemperature ev (see Appendix B of M. Stengel et al. Phys. Rev. B 83, 3511 (011)
9 How to compute the DOS and PDOS %block ProjectedDensityOfStates ev %endblock ProjectedDensityOfStates : Energy window where the DOS and PDOS will be computed (relative to the program s zero, i.e. the same as the eigenvalues printed by the program) : Peak width of the gaussian used to broad the eigenvalues (energy) It should be twice as large as the fictitious electronic temperature used during self-consistency (see Appendix B of M. Stengel et al. Phys. Rev. B 83, 3511 (011) 3000 : Number of points in the histogram
10 How to compute the DOS and PDOS %block ProjectedDensityOfStates ev %endblock ProjectedDensityOfStates : Energy window where the DOS and PDOS will be computed (relative to the program s zero, i.e. the same as the eigenvalues printed by the program) : Peak width of the gaussian used to broad the eigenvalues (energy) It should be twice as large as the fictitious electronic temperature used during self-consistency (see Appendix B of M. Stengel et al. Phys. Rev. B 83, 3511 (011) 3000 : Number of points in the histogram ev : Units in which the previous energies are introduced
11 Output for the Density Of States SystemLabel.DOS Format Energy (ev) DOS Spin Up (ev -1 ) DOS Spin Down (ev -1 )
12 Output for the Projected Density Of States SystemLabel.PDOS Written in XML <pdos> <nspin>1</nspin> <norbitals> 7</norbitals> <energy_values units="ev"> </energy_values> <orbital index=" 1" atom_index=" 1" species="sr" position=" " n=" 4" l=" 0" m=" 0" z=" 1" > <data> </data> </orbital> </pdos> Energy Window One element <orbital> for every atomic orbital in the basis set
13 How to digest the SystemLabel.PDOS file fmpdos (by Andrei Postnikov) Go to the directory Util/Contrib/Apostnikov, or download from Compile the code (in the Util directory, simply type $ make) Execute fmpdos and follow the instructions at run-time $ <your_siesta_directory_path>/util/contrib/apostnikov/fmpdos Input file name (PDOS): SrTiO3.PDOS Output file name : Sr.PDOS.dat Extract data for atom index (enter atom NUMBER, or 0 to select all), or for all atoms of given species (enter its chemical LABEL): 1 Extract data for n=... (0 for all n ): 0 Repeat this for all the atoms you might be interested in
14 How to digest the SystemLabel.PDOS file $ gnuplot G N U P L O T Version 4. patchlevel 5 last modified Mar 009 System: Darwin Copyright (C) , 1998, 004, Thomas Williams, Colin Kelley and many others Plot the layer by layer Projected Density of States Type help to access the on-line reference manual. The gnuplot FAQ is available from Send bug reports and suggestions to < The PDOS for the three O atoms are equivalent by symmetry Terminal type set to aqua gnuplot> plot "Sr.PDOS.dat" u 1: w l, "Ti.PDOS.dat" u 1: w l, "O-1.PDOS.dat" u 1: w l, 10 9 "Sr.PDOS.dat" u 1: "Ti.PDOS.dat" u 1: "O-1.PDOS.dat" u 1:
15 How to digest the SystemLabel.PDOS file $ gnuplot G N U P L O T Version 4. patchlevel 5 last modified Mar 009 System: Darwin Copyright (C) , 1998, 004, Thomas Williams, Colin Kelley and many others Plot the layer by layer Projected Density of States Type help to access the on-line reference manual. The gnuplot FAQ is available from Send bug reports and suggestions to < The PDOS for the three O atoms are equivalent by symmetry Terminal type set to aqua gnuplot> plot "Sr.PDOS.dat" u 1: w l, "Ti.PDOS.dat" u 1: w l, "O-1.PDOS.dat" u 1: w l, 10 9 "Sr.PDOS.dat" u 1: "Ti.PDOS.dat" u 1: "O-1.PDOS.dat" u 1:
16 We can analyze the character of the different bands Which atoms contribute more to the bands at a particular energy window 0-10 Sr Ti O Energy (ev) X M R X DOS (ev -1 )
17 We can analyze the character of the different bands Which atoms contribute more to the bands at a particular energy window Zoom around the top of the valence bands and bottom of conduction bands 0 Sr Ti O Bottom of conduction bands: mostly Ti character Energy (ev) X M R X -5 0 DOS (ev -1 ) Top of valence bands: mostly O character We can project on particular atomic orbitals within an atom to further define the charcter.
18 To know the order of the orbitals, explore the SystemLabel.ORB_INDX file $ more SrTiO3.ORB_INDX = orbitals in unit cell and supercell. See end of file. io ia is spec iao n l m z p sym rc isc iuo Sr F s Sr F s Sr F s Sr F py Sr F pz Sr F px Sr F py Sr F pz Sr F px Sr F dxy Sr F dyz Sr F dz Sr F dxz Sr F dx-y Ti F s Ti F s Ti F s Ti F py Ti F pz Ti F px Ti F py Ti F pz Ti F px Ti F dxy Ti F dyz Ti F dz Ti F dxz Ti F dx-y Ti F dxy Ti F dyz Ti F dz Ti F dxz Ti 19 3 F dx-y O F s O 0 0 F s O F py O F pz O F px Ti 3d O p
19 Projections on the Ti 3d t g orbitals $ <your_siesta_path>/util/contrib/apostnikov/fmpdos Input file name (PDOS): SrTiO3.PDOS Output file name : Ti-dxy.PDOS.dat Extract data for atom index (enter atom NUMBER, or 0 to select all), or for all atoms of given species (enter its chemical LABEL): Extract data for n=... (0 for all n ): 3 Extract data for l=... (-1 for all l ): Extract data for m=... (9 for all m ): - $ <your_siesta_path>/util/contrib/apostnikov/fmpdos Input file name (PDOS): SrTiO3.PDOS Output file name : Ti-dyz.PDOS.dat Extract data for atom index (enter atom NUMBER, or 0 to select all), or for all atoms of given species (enter its chemical LABEL): Extract data for n=... (0 for all n ): 3 Extract data for l=... (-1 for all l ): Extract data for m=... (9 for all m ): -1 $ <your_siesta_path>/util/contrib/apostnikov/fmpdos Input file name (PDOS): SrTiO3.PDOS Output file name : Ti-dxz.PDOS.dat Extract data for atom index (enter atom NUMBER, or 0 to select all), or for all atoms of given species (enter its chemical LABEL): Extract data for n=... (0 for all n ): 3 Extract data for l=... (-1 for all l ): Extract data for m=... (9 for all m ): 1
20 Projections on the Ti 3d e g orbitals $ <your_siesta_path>/util/contrib/apostnikov/fmpdos Input file name (PDOS): SrTiO3.PDOS Output file name : Ti-dz.PDOS.dat Extract data for atom index (enter atom NUMBER, or 0 to select all), or for all atoms of given species (enter its chemical LABEL): Extract data for n=... (0 for all n ): 3 Extract data for l=... (-1 for all l ): Extract data for m=... (9 for all m ): 0 $ <your_siesta_path>/util/contrib/apostnikov/fmpdos Input file name (PDOS): SrTiO3.PDOS Output file name : Ti-dx-y.PDOS.dat Extract data for atom index (enter atom NUMBER, or 0 to select all), or for all atoms of given species (enter its chemical LABEL): Extract data for n=... (0 for all n ): 3 Extract data for l=... (-1 for all l ): Extract data for m=... (9 for all m ):
21 We can analyze the character of the different bands Which atoms contribute more to the bands at a particular energy window Zoom around the top of the valence bands and bottom of conduction bands Bottom of conduction bands: mostly Ti character The crsytal field splits the t g and e g bands Top of valence bands: mostly O character (O p) We can project on particular atomic orbitals within an atom to further define the charcter.
22 The environment affect the orbitals in different ways In an octahedral environment the ligands (considered negative point charges) congregate at six points point along the be raised in energy axis will point between the will be lowered in energy axis
LDA+U. How to run a simulation within LDA+U framework in SIESTA. Javier Junquera. Daniel Sánchez-Portal
LDA+U How to run a simulation within LDA+U framework in SIESTA Javier Junquera Daniel Sánchez-Portal Transition metal monoxides are prototypes of highly correlated materials Paradigmatic example: NiO Above
Molecular Orbital Theory (MOT)
Molecular Orbital Theory (MOT) In this section, There are another approach to the bonding in metal complexes: the use of molecular orbital theory (MOT). In contrast to crystal field theory, the molecular
How to compute the Born effective charge tensor. Javier Junquera
How to compute the Born effective charge tensor Javier Junquera Definition of the Born effective charges, also known as dynamical charges For periodic solids, the Born effective charge of atom is a tensor
Chapter 20 d-metal complexes: electronic structures and properties
CHEM 511 Chapter 20 page 1 of 21 Chapter 20 d-metal complexes: electronic structures and properties Recall the shape of the d-orbitals... Electronic structure Crystal Field Theory: an electrostatic approach
5.61 Physical Chemistry Exam III 11/29/12. MASSACHUSETTS INSTITUTE OF TECHNOLOGY Department of Chemistry Chemistry Physical Chemistry.
MASSACHUSETTS INSTITUTE OF TECHNOLOGY Department of Chemistry Chemistry - 5.61 Physical Chemistry Exam III (1) PRINT your name on the cover page. (2) It is suggested that you READ THE ENTIRE EXAM before
The LDA+U method: a primer and implementation within SIESTA
The LDA+U method: a primer and implementation within SIESTA Daniel Sánchez-Portal Thanks to Javier Junquera, Sampsa Riikonen and Eduardo Anglada Source of the failure of LDA to describe Mott insulators
Cr(II) or Cr 2+ Consider the octahedral complex Cr[(en) 3 ] 2+ Octahedral complex with 4 d electrons. Octahedral complex with 4 d electrons
![Cr(II) or Cr 2+ Consider the octahedral complex Cr[(en) 3 ] 2+ Octahedral complex with 4 d electrons. Octahedral complex with 4 d electrons](/thumbs/75/72344576.jpg "Cr(II) or Cr 2+ Consider the octahedral complex Cr[(en) 3 ] 2+ Octahedral complex with 4 d electrons. Octahedral complex with 4 d electrons")
Cr [Ar] 4s 1 3d 5 Cr 2+ [Ar] 3d 4 Consider the octahedral complex Cr[(en) 3 ] 2+ Cr(II) or Cr 2+ Pairing energy Octahedral complex with 4 d electrons Octahedral complex with 4 d electrons Δ is large Δ
PAPER No. 7: Inorganic chemistry II MODULE No. 5: Molecular Orbital Theory
Subject Chemistry Paper No and Title Module No and Title Module Tag 7, Inorganic chemistry II 5, Molecular Orbital Theory CHE_P7_M5 TABLE OF CONTENTS 1. Learning Outcomes 2. Introduction to Ligand Field
B. Electron Deficient (less than an octet) H-Be-H. Be does not need an octet Total of 4 valence electrons
B. Electron Deficient (less than an octet) e.g. BeH 2 H-Be-H Be does not need an octet Total of 4 valence electrons Not the same as unsaturated systems that achieve the 8e - (octet) through the formation
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
EPSC501 Crystal Chemistry WEEK 5
EPSC501 Crystal Chemistry WEEK 5 Oxidation states of transition elements (many more in aqueous solutions than in the common rock-forming minerals) Notice that almost every transition metal has a +2 oxidation
Tutorial 1. Atoms, molecules, and bulk systems. Computational Materials Physics, Faculty of Physics, University Vienna, Vienna, Austria
Tutorial 1 Atoms, molecules, and bulk systems Computational Materials Physics, Faculty of Physics, University Vienna, Vienna, Austria I. The INCAR file II. The POSCAR file III. The KPOINTS file IV. The
Molecular orbitals for σbonding in T d complexes
Molecular orbitals for σbonding in T d complexes The set of n A B σ bonds in AB n (T d n = 4) molecules are often thought of as independent entities. The concept of MO s allows us to begin with a very
Avogadro with YAeHMOP Manual
Avogadro with YAeHMOP Manual Patrick Avery, Herbert Ludowieg, Jochen Autschbach, and Eva Zurek Department of Chemistry University at Buffalo Buffalo, NY 14260-3000, USA September 11, 2017 Contents 1 Installation
CASSCF and NEVPT2 calculations: Ground and excited states of multireference systems. A case study of Ni(CO)4 and the magnetic system NArO
CASSCF and NEVPT2 calculations: Ground and excited states of multireference systems. A case study of Ni(CO)4 and the magnetic system NArO The ground states of many molecules are often well described by
Chemistry 431. Lecture 14. Wave functions as a basis Diatomic molecules Polyatomic molecules Huckel theory. NC State University
Chemistry 431 Lecture 14 Wave functions as a basis Diatomic molecules Polyatomic molecules Huckel theory NC State University Wave functions as the basis for irreducible representations The energy of the
Manganese Chemistry. Mn : 1s 2 2s 2 2p 6 3s 2 3p 6 4s 2 3d 5
Group 7 : Manganese Chemistry Mn : 1s 2 2s 2 2p 6 3s 2 3p 6 4s 2 3d 5 Crystal Field Splitting in Octahedral Transition Metal Complexes d Subshell Splitting in an O h Field In the octahedral (O h ) environment
Bonding in transition metal complexes
rystal Field Theory(FT) Bonding in transition metal complexes Assumes electrostatic(ionic) interactions between ligands and metal ions Useful for understanding magnetism and electronic spectra Valence
Lecture 4; January Electrons in Atoms: Magnetism; Term Symbols, Z eff, and Other Properties
Lecture 4; January 2017 Electrons in Atoms: Magnetism; Term Symbols, Z eff, and Other Properties Three prototypical kinds of Magnetic Behavior Paramagnetism: atoms, molecules, and solids with unpaired
How to run SIESTA. Introduction to input & output files
How to run SIESTA Introduction to input & output files Linear-scaling DFT based on Numerical Atomic Orbitals (NAOs) Born-Oppenheimer DFT Pseudopotentials Numerical atomic orbitals relaxations, MD, phonons.
References. Documentation Manuals Tutorials Publications
References http://siesta.icmab.es Documentation Manuals Tutorials Publications Atomic units e = m e = =1 atomic mass unit = m e atomic length unit = 1 Bohr = 0.5292 Ang atomic energy unit = 1 Hartree =
Pseudopotentials and Basis Sets. How to generate and test them
Pseudopotentials and Basis Sets How to generate and test them Pseudopotential idea Atomic Si Core electrons highly localized very depth energy are chemically inert 1s 2 2s 2 2p 6 3s 2 3p 2 Valence wave
Comparative Study of Molecular Orbitals of Cobaltocene and Nickelocene Based on Molecular Mechanics
Available online at www.scholarsresearchlibrary.com Archives of Applied Science Research, 2011, 3 (2):297-310 (http://scholarsresearchlibrary.com/archive.html) ISSN 0975-508X CODEN (USA) AASRC9 Comparative
Electron transport through Shiba states induced by magnetic adsorbates on a superconductor
Electron transport through Shiba states induced by magnetic adsorbates on a superconductor Michael Ruby, Nino Hatter, Benjamin Heinrich Falko Pientka, Yang Peng, Felix von Oppen, Nacho Pascual, Katharina
ATOMIC MODELS AND ELECTRON BEHAVIOR. Chelsea I Academic Chemistry
ATOMIC MODELS AND ELECTRON BEHAVIOR Chelsea I Academic Chemistry Proposed by Neils Bohr, a Danish physicist in 1913 Hydrogen atoms have energy states, the lowest state being the ground state (n=1) When
Mo 2+, Mo 2+, Cr electrons. Mo-Mo quadruple bond.
Problem 1 (2 points) 1. Consider the MoMoCr heterotrimetallic complex shown below (Berry, et. al. Inorganica Chimica Acta 2015, p. 241). Metal-metal bonds are not drawn. The ligand framework distorts this
LECTURE 2 DEGENERACY AND DESCENT IN SYMMETRY: LIGAND FIELD SPLITTINGS AND RELATED MATTERS
SYMMETRY II. J. M. GOICOECHEA. LECTURE 2. 1 LECTURE 2 DEGENERACY AND DESCENT IN SYMMETRY: LIGAND FIELD SPLITTINGS AND RELATED MATTERS 2.1 Degeneracy When dealing with non-degenerate symmetry adapted wavefunctions
Using Symmetry to Generate Molecular Orbital Diagrams
Using Symmetry to Generate Molecular Orbital Diagrams review a few MO concepts generate MO for XH 2, H 2 O, SF 6 Formation of a bond occurs when electron density collects between the two bonded nuclei
Lattice dynamics. Javier Junquera. Philippe Ghosez. Andrei Postnikov
Lattice dynamics Javier Junquera Philippe Ghosez Andrei Postnikov Warm up: a little bit of notation Greek characters ( ) refer to atoms within the unit cell Latin characters ( ) refer to the different
FME Modelling course 2011 Tutorial 1 ( )
FME Modelling course 2011 Tutorial 1 (21.02.2011) Brief introduction to LMTO: To obtain the state, φ nlm (r), of an ELECTRON -and hence its charge density ρ(r) = φ nlm (r) 2 - we must solve Schrödinger's
Visualization of phonons: The case of benzene (C 6 H 6 )
Visualization of phonons: The case of benzene (C 6 H 6 ) Javier Junquera Andrei Postnikov First step: relaxation of the internal coordinates of the benzene molecule See the tutorial on how to set up the
SOE: Symmetry Overlap Energy Notes on General Chemistry
SOE: Symmetry Overlap Energy Notes on General Chemistry http://quantum.bu.edu/notes/generalchemistry/soesymmetryoverlapenergy.pdf Last updated Thursday, December 13, 2007 15:31:32-05:00 Copyright 2007
Molecular Orbital Theory
Molecular Orbital Theory 1. MO theory suggests that atomic orbitals of different atoms combine to create MOLECULAR ORBITALS 2. Electrons in these MOLECULAR ORBITALS belong to the molecule as whole 3. This
Basic introduction to running Siesta. Eduardo Anglada Siesta foundation-uam-nanotec
Basic introduction to running Siesta Eduardo Anglada Siesta foundation-uam-nanotec eduardo.anglada@uam.es eduardo.anglada@nanotec.es Our method Linear-scaling DFT based on NAOs (Numerical Atomic Orbitals)
CHAPTER 3: Electrons in Atoms
CHAPTER 3: Electrons in Atoms 3.1 Sub-shells and Atomic Orbitals 3.2 Electronic Configuration 3.3 Ionisation Energy Learning outcomes: (a) describe the number and relative energies of the s, p and d orbitals
2) The number of cycles that pass through a stationary point is called A) wavelength. B) amplitude. C) frequency. D) area. E) median.
Chemistry Structure and Properties 2nd Edition Tro Test Bank Full Download: http://testbanklive.com/download/chemistry-structure-and-properties-2nd-edition-tro-test-bank/ Chemistry: Structure & Properties,
Molecular Orbitals for Ozone
Molecular Orbitals for Ozone Purpose: In this exercise you will do semi-empirical molecular orbital calculations on ozone with the goal of understanding the molecular orbital print out provided by Spartan
5.03 In-Class Exam 2
5.03 In-Class Exam 2 Christopher C. Cummins March 12, 2010 Instructions Clearly write your name at the top of this front page, but otherwise do not write on this front page as it will be used for scoring.
H!!!! = E! Lecture 7 - Atomic Structure. Chem 103, Section F0F Unit II - Quantum Theory and Atomic Structure Lecture 7. Lecture 7 - Introduction
Chem 103, Section F0F Unit II - Quantum Theory and Atomic Structure Lecture 7 Lecture 7 - Atomic Structure Reading in Silberberg - Chapter 7, Section 4 The Qunatum-Mechanical Model of the Atom The Quantum
Topological edge states in a high-temperature superconductor FeSe/SrTiO 3 (001) film
Topological edge states in a high-temperature superconductor FeSe/SrTiO 3 (001) film Z. F. Wang 1,2,3+, Huimin Zhang 2,4+, Defa Liu 5, Chong Liu 2, Chenjia Tang 2, Canli Song 2, Yong Zhong 2, Junping Peng
Band Structure Calculations; Electronic and Optical Properties
; Electronic and Optical Properties Stewart Clark University of Outline Introduction to band structures Calculating band structures using Castep Calculating optical properties Examples results Some applications
Basics of DFT applications to solids and surfaces
Basics of DFT applications to solids and surfaces Peter Kratzer Physics Department, University Duisburg-Essen, Duisburg, Germany E-mail: Peter.Kratzer@uni-duisburg-essen.de Periodicity in real space and
Chemistry 5021/8021 Computational Chemistry 3/4 Credits Spring Semester 2000 ( Due 4 / 3 / 00 )
Chemistry 5021/8021 Computational Chemistry 3/4 Credits Spring Semester 2000 ( Due 4 / 3 / 00 ) This problem set will take longer than the last one in the sense that you may need to submit some jobs, leave,
Physics 750: Exercise 2 Tuesday, August 29, 2017
Physics 750: Exercise 2 Tuesday, August 29, 207 Use the curl command to download from the class website everything you ll need for this exercise $ WEBPATH=http://wwwphyolemissedu/~kbeach/ $ curl $WEBPATH/courses/fall207/phys750/src/exercise2tgz
DISTRIBUTION STATEMENT A Approved for Public Release Distribution Unlimited. Progress Report to the Office of Naval Research
Progress Report to the Office of Naval Research Grant No. N00014-02-1-0735 Period: September 15. 2004 - May 31, 2005 Program Manager: Dr. Morely Stone Theoretical Analysis of Conductance of Molecular Junctions
Quiz 5 R = lit-atm/mol-k 1 (25) R = J/mol-K 2 (25) 3 (25) c = X 10 8 m/s 4 (25)
ADVANCED INORGANIC CHEMISTRY QUIZ 5 and FINAL December 18, 2012 INSTRUCTIONS: PRINT YOUR NAME > NAME. QUIZ 5 : Work 4 of 1-5 (The lowest problem will be dropped) FINAL: #6 (10 points ) Work 6 of 7 to 14
Rethinking Hybridization
Rethinking Hybridization For more than 60 years, one of the most used concepts to come out of the valence bond model developed by Pauling was that of hybrid orbitals. The ideas of hybridization seemed
Symmetry III: Molecular Orbital Theory. Reading: Shriver and Atkins and , 6.10
Lecture 9 Symmetry III: Molecular Orbital Theory Reading: Shriver and Atkins 2.7-2.9 and g 6.6-6.7, 6.10 The orbitals of molecules H H The electron energy in each H atom is -13.6 ev below vacuum. What
Spin transport in Magnetic Tunnel Junctions
Spin transport in Magnetic Tunnel Junctions This tutorial shows how to simulate and analyze the electronic transport properties of magnetic tunnel junctions (MTJs). You will study the collinear and non-collinear
A Rigorous Introduction to Molecular Orbital Theory and its Applications in Chemistry. Zachary Chin, Alex Li, Alex Liu
A Rigorous Introduction to Molecular Orbital Theory and its Applications in Chemistry Zachary Chin, Alex Li, Alex Liu Quantum Mechanics Atomic Orbitals and Early Bonding Theory Quantum Numbers n: principal
Table of Contents. Table of Contents Electronic structure of NiO with DFT+U. Introduction The electronic structure of NiO calculated with DFT
Table of Contents Table of Contents Electronic structure of NiO with DFT+U Introduction The electronic structure of NiO calculated with DFT Setting up the calculation Performing the calculation Analysing
Solving the Time-Dependent Schrödinger Equation: Instructor Notes a. Abstract
Solving the Time-Dependent Schrödinger Equation: Instructor Notes a David G. Robertson Department of Physics, Otterbein University, Westerville, OH 43081 (Dated: October 10, 2011) Abstract Some notes on
Plotting the charge density of bulk Si
Plotting the charge density of bulk Si 0.09 0.08 0.07 0.06 0.05 0.04 0.03 0.02 0.01 0-6 -4-2 0 2 4 6-6 -4-2 0 2 4 6 Bulk Si: a covalent solid that crystallizes in the diamond structure Go to the directory
Lecture 15 February 15, 2013 Transition metals
Lecture 15 February 15, 2013 Transition metals Nature of the Chemical Bond with applications to catalysis, materials science, nanotechnology, surface science, bioinorganic chemistry, and energy Course
DFT+U practical session
DFT+U practical session Matteo Cococcioni GGA and GGA+U calculations in FeO Calculation of U for bulk Fe Calculation of U for NiO Exercise I: evaluating U for Cu 2 O Exercise II: evaluating U for FePO
Electronic Structure Theory for Periodic Systems: The Concepts. Christian Ratsch
Electronic Structure Theory for Periodic Systems: The Concepts Christian Ratsch Institute for Pure and Applied Mathematics and Department of Mathematics, UCLA Motivation There are 10 20 atoms in 1 mm 3
Transition Metals and Complex Ion Chemistry
Transition Metals and mplex Ion Chemistry Definitions mplex ion - a metal ion with Lewis bases attached to it through coordinate covalent bonds. A mplex (or ordination compound) is a compound consisting
Table of Contents. Table of Contents Bi2Se3 topological insulator. Build the Bi2Se3 crystal. Bi2Se3 bulk band structure
Table of Contents Table of Contents Bi2Se3 topological insulator Build the Bi2Se3 crystal Lattice Basis Bi2Se3 bulk band structure GGA calculation SOGGA calculation Results Bi2Se3 surface: Spin-orbit band
Atomic orbitals of finite range as basis sets. Javier Junquera
Atomic orbitals of finite range as basis sets Javier Junquera Most important reference followed in this lecture in previous chapters: the many body problem reduced to a problem of independent particles
OPENATOM for GW calculations
OPENATOM for GW calculations by OPENATOM developers 1 Introduction The GW method is one of the most accurate ab initio methods for the prediction of electronic band structures. Despite its power, the GW
Introduction to Hartree-Fock calculations in Spartan
EE5 in 2008 Hannes Jónsson Introduction to Hartree-Fock calculations in Spartan In this exercise, you will get to use state of the art software for carrying out calculations of wavefunctions for molecues,
EXP. 10 SPECTROSCOPY OF TRANSITION METAL COMPLEXES
University of Puget Sound Department of Chemistry Chem 230 EXP. 10 SPECTROSCOPY OF TRANSITION METAL COMPLEXES LABORATORY OBJECTIVES AND ASSESSMENTS 1. Understand how the color of transition metal complexes
Supporting Information. Nonclassical Single-State Reactivity of an Oxo- Iron(IV) Complex Confined to Triplet Pathways
Supporting Information for Nonclassical Single-State Reactivity of an Oxo- Iron(IV) Complex Confined to Triplet Pathways Claudia Kupper, ǁ Bhaskar Mondal, ǁ Joan Serrano-Plana, Iris Klawitter, Frank Neese,
Pseudo potential exercises
Pseudo potential exercises Johan M. Carlsson Fritz-Haber-Institut der Max-Planck-Gesellschaft D-14195 Berlin Introduction Castep contains an "on the fly" OTF-pseudo potential generator that can be used
Lecture 16 February 20 Transition metals, Pd and Pt
Lecture 16 February 20 Transition metals, Pd and Pt Nature of the Chemical Bond with applications to catalysis, materials science, nanotechnology, surface science, bioinorganic chemistry, and energy Course
Lecture 12. Symmetry Operations. NC State University
Chemistry 431 Lecture 12 Group Theory Symmetry Operations NC State University Wave functions as the basis for irreducible representations The energy of the system will not change when symmetry Operations
Assignment 3 Due Tuesday, March 31, 2009
Assignment 3 Due Tuesday, March 31, 2009 Download and read the Math_techniques.pdf file from the Handouts section of the class web page. Do problems 1, 2, and 4 following section C (for problem 1, you
Quantum ESPRESSO. PWSCF: first steps
Quantum ESPRESSO PWSCF: first steps What can I learn in this tutorial? What can I learn in this tutorial? How to run PWscf (pw.x) in self-consistent mode for Silicon How to get the band structure of Silicon
DFTB+ Recipes Documentation
DFTB+ Recipes Documentation Release 0.1 DFTB+ developers group Jun 16, 2017 Contents 1 Introduction 1 2 Basic usage 3 2.1 First calculation with DFTB+...................................... 3 2.2 Band
Speed-up of ATK compared to
What s new @ Speed-up of ATK 2008.10 compared to 2008.02 System Speed-up Memory reduction Azafulleroid (molecule, 97 atoms) 1.1 15% 6x6x6 MgO (bulk, 432 atoms, Gamma point) 3.5 38% 6x6x6 MgO (k-point sampling
The Hückel Approximation Consider a conjugated molecule i.e. a molecule with alternating double and single bonds, as shown in Figure 1.
The Hückel Approximation In this exercise you will use a program called Hückel to look at the p molecular orbitals in conjugated molecules. The program calculates the energies and shapes of p (pi) molecular
SeCQC: An open-source program code for the numerical. Search for the classical Capacity of Quantum Channels
SeCQC: An open-source program code for the numerical Search for the classical C apacity of Quantum C hannels Jiangwei Shang, 1 Kean Loon Lee, 1,2 and Berthold-Georg Englert 1,3 1 Centre for Quantum Technologies
7. Arrange the molecular orbitals in order of increasing energy and add the electrons.
Molecular Orbital Theory I. Introduction. A. Ideas. 1. Start with nuclei at their equilibrium positions. 2. onstruct a set of orbitals that cover the complete nuclear framework, called molecular orbitals
DOWNLOAD OR READ : THE THEORY OF ELECTRONS AND ITS APPLICATIONS TO THE PHENOMENA OF LIGHT AND RADIANT HEAT SECOND EDITION PDF EBOOK EPUB MOBI
DOWNLOAD OR READ : THE THEORY OF ELECTRONS AND ITS APPLICATIONS TO THE PHENOMENA OF LIGHT AND RADIANT HEAT SECOND EDITION PDF EBOOK EPUB MOBI Page 1 Page 2 the theory of electrons and its applications
6: Plane waves, unit cells, k- points and all that
The Nuts and Bolts of First-Principles Simulation 6: Plane waves, unit cells, k- points and all that Durham, 6th- 13th December 2001 CASTEP Developers Group with support from the ESF ψ k Network Overview
R BC. reaction coordinate or reaction progress R. 5) 8pts) (a) Which of the following molecules would give an infrared spectrum? HCl O 2 H 2 O CO 2
Physical Chemistry Spring 2006, Prof. Shattuck Final Name Part Ia. Answer 4 (four) of the first 5 (five) questions. If you answer more than 4, cross out the one you wish not to be graded. 1) 8pts) Of absorption
Supplementary Figure S1: Number of Fermi surfaces. Electronic dispersion around Γ a = 0 and Γ b = π/a. In (a) the number of Fermi surfaces is even,
Supplementary Figure S1: Number of Fermi surfaces. Electronic dispersion around Γ a = 0 and Γ b = π/a. In (a) the number of Fermi surfaces is even, whereas in (b) it is odd. An odd number of non-degenerate
Quantification of JEOL XPS Spectra from SpecSurf
Quantification of JEOL XPS Spectra from SpecSurf The quantification procedure used by the JEOL SpecSurf software involves modifying the Scofield cross-sections to account for both an energy dependency
Chapter 2 Approximation Methods Can be Used When Exact Solutions to the Schrödinger Equation Can Not be Found.
Chapter 2 Approximation Methods Can be Used When Exact Solutions to the Schrödinger Equation Can Not be Found. In applying quantum mechanics to 'real' chemical problems, one is usually faced with a Schrödinger
Coordination chemistry and organometallics
Coordination chemistry and organometallics Double salt and Complex salt A salt that keeps its identity only in solid state is called a double salt. In solution they dissociate into component ions. E.g.:
Part 1. Answer 7 of the following 8 questions. If you answer more than 7 cross out the one you wish not to be graded. 12 points each.
Physical Chemistry Final Name Spring 2004 Prof. Shattuck Constants: h=6.626x10-34 J s h =1.054x10-34 J s 1Å=1x10-8cm=1x10-10m NA=6.022x1023 mol-1 R=8.314 J/mol K 1eV= 96.485 kj/mol Part 1. Answer 7 of
Electronic Structure Methodology 1
Electronic Structure Methodology 1 Chris J. Pickard Lecture Two Working with Density Functional Theory In the last lecture we learnt how to write the total energy as a functional of the density n(r): E
MENA 9520 FME Modelling Tutorial 5 ( )
MENA 9520 FME Modelling Tutorial 5 (25.02.2011) Task 5: Understanding type of bonding using charge-density plots Exercise 5.1: Visualizing charge density in Si: 1. mkdir charge 2. Copy a converged CTRL
SOMIM: An open-source program code for the numerical Search for Optimal Measurements by an Iterative Method
SOMIM: An open-source program code for the numerical Search for Optimal Measurements by an Iterative Method Kean Loon Lee, 1,2 Jiangwei Shang, 1 Wee Kang Chua, 4 Shiang Yong Looi, 5 and Berthold-Georg
Nature of the Chemical Bond with applications to catalysis, materials science, nanotechnology, surface science, bioinorganic chemistry, and energy
Lecture 13, October 31, 2016 Transition metals, Pd and Pt Nature of the Chemical Bond with applications to catalysis, materials science, nanotechnology, surface science, bioinorganic chemistry, and energy
IFM Chemistry Computational Chemistry 2010, 7.5 hp LAB2. Computer laboratory exercise 1 (LAB2): Quantum chemical calculations
Computer laboratory exercise 1 (LAB2): Quantum chemical calculations Introduction: The objective of the second computer laboratory exercise is to get acquainted with a program for performing quantum chemical
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
Plane wave solutions of the Dirac equation
Lecture #3 Spherical spinors Hydrogen-like systems again (Relativistic version) irac energy levels Chapter, pages 48-53, Lectures on Atomic Physics Chapter 5, pages 696-76, Bransden & Joachain,, Quantum
Hands on Session III
Hands on Session III Andreas EICHLER Institut für Materialphysik and Center for Computational Materials Science Universität Wien, Sensengasse 8, A-1090 Wien, Austria b-initio ienna ackage imulation G.
Concept of a basis. Based on this treatment we can assign the basis to one of the irreducible representations of the point group.
Concept of a basis A basis refers to a type of function that is transformed by the symmetry operations of a point group. Examples include the spherical harmonics, vectors, internal coordinates (e..g bonds,
UNIT II ATOMIC STRUCTURE
I. The Bohr s Model: UNIT II ATOMIC STRUCTURE 2. Electron Configuration of Atoms (Multi-electron Systems): Maximum number of electrons that can occupy an energy level = 2n2 n= potential energy n=4 32 e
Biostatistics in Dentistry
Biostatistics in Dentistry Continuous probability distributions Continuous probability distributions Continuous data are data that can take on an infinite number of values between any two points. Examples
Numerical solution of the time-independent 1-D Schrödinger equation. Matthias E. Möbius. September 24, 2010
Numerical solution of the time-independent 1-D Schrödinger equation Matthias E. Möbius September 24, 2010 1 Aim of the computational lab Numerical solution of the one-dimensional stationary Schrödinger
XMVB 3.0 A Right Way To Do Valence Bond Calculations. Zhenhua Chen Xiamen University
XMVB 3.0 A Right Way To Do Valence Bond Calculations Zhenhua Chen Xiamen University XMVB 3.0 Xiamen Valence Bond An Ab Initio Non-orthogonal Valence Bond Program Version 3.0 Lingchun Song, Zhenhua Chen,
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
Paper No and Title. Module No and Title CHEMISTRY
1 Subject Paper No and Title Module No and Title Module Tag Chemistry 11, Inorganic Chemistry III (Metal π-complexes and Metal Module 33: Preparation, structure and bonding of compounds CHE_P11_M33 2 TABLE
Gaussian: Basic Tutorial
Input file: # hf sto-g pop=full Water - Single Point Energy 0 H.0 H.0 H 04.5 Route Section Start with # Contains the keywords Gaussian: Basic Tutorial Route Section Title Section Charge-Multiplicity Molecule
Spin-crossover molecules: puzzling systems for electronic structure methods. Andrea Droghetti School of Physics and CRANN, Trinity College Dublin
Spin-crossover molecules: puzzling systems for electronic structure methods Andrea Droghetti School of Physics and CRANN, Trinity College Dublin Introduction Introduction Can we read a molecule spin? Can
Theoretical Chemistry - Level II - Practical Class Molecular Orbitals in Diatomics
Theoretical Chemistry - Level II - Practical Class Molecular Orbitals in Diatomics Problem 1 Draw molecular orbital diagrams for O 2 and O 2 +. E / ev dioxygen molecule, O 2 dioxygenyl cation, O 2 + 25
Spin transport in Magnetic Tunnel Junctions
Spin transport in Magnetic Tunnel Junctions Tutorial on spin transport in Fe-MgO-Fe Version 2015.2 Spin transport in Magnetic Tunnel Junctions: Tutorial on spin transport in Fe-MgO-Fe Version 2015.2 Copyright