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• About Questaal
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• FP Verification

Documentation

code

• The Atomic Spheres Approximation
• Implementation of Dynamical Mean Field Theory
• Full Potential LMTO Capabilities
• Full Potential Overview
• The RPA and RPA+BSE Dielectric functions
• Including ladder diagrams in W
• Implementation of the GW Approximation
• The ASA Crystal Green's function program lmgf
• The ASA layer Green's function program lmpg
• The empirical tight-binding code tbe
• User's guide for GW code, lmgw.sh

  An introduction to lmgw.sh

uncategorised

• Frequently Asked Questions and Error Messages
• The Questaal Suite
• Troubleshooting

input

• Command Line switches
• Questaal Data files and their Formats
• The GWinput file
• The blm utility and the init file
• The Input File (CTRL)
• Syntax of the Input File
• The File Preprocessor
• Specifying Lattice and Site Information
• Symmetry Line Files

misc

• The ccomp processor
• The fplot utility
• Fitting energies to classical model Hamiltonians
• The supercell and superlattice maker lmscell
• The mcx matrix calculator
• The polynomial fitting program pfit
• The plbnds utility
• The pldos utility
• The rdfile and rdcmd utilities

numerics

• Brillouin zone integration
• Syntax of integer lists
• Jigsaw Puzzle Orbitals
• On Rotations
• Self-consistency
• Smooth Hankel Functions
• Spherical Harmonics
• Spin and Spin Orbit Coupling

outputs

• Annotated GW output

  Output from lmgw, mostly for 1-shot GW calculations.

• Annotated standard output, program lmf

  The standard output from the PbTe tutorial is annotated.

• Annotated standard output, program lmfa

  The standard output from lmfa for the PbTe tutorial is annotated

• Annotated standard output, program lmfg

properties

• Optics Documentation

Tutorials

application

• Dielectric Function of silver

  A study of the optical response of silver.

• Elastic Constants and Electronic Contribution to Specific Heat in Al

  Two of the three independent elastic constants in Al are calculated.

• Making a Fermi Surface for spin polarized Fe

  Outlines steps to generate a Fermi surface for Fe, using either the ASA or FP programs.

• Nb/Fe Superlattice

  a preparatory tutorial to set up the superlattice for transport in a Nb/Fe multilayer

• Nb/Ni Superlattice

  a preparatory tutorial to set up the superlattice for transport in a Nb(110)/Ni(111) multilayer

• Dielectric function and other optical properties with a band code
• Non-Equilibrium Optical Properties

asa

• Introductory ASA Tutorial

  Demonstrates how to set up and run band calculation using the lm program.

• ASA calculation for CsPbI3 in cubic and pseudocubic structures

  ASA and FP band structures, as as a setup to later tutorials

• Generating Energy Bands in the ASA

  How to generate energy bands in PbTe using the ASA program lm.

• Levenberg-Marquardt fitting of ASA Hamiltonian to QSGW Energy Bands

  Tutorial demonstrating the fitting to QSGW band structure with the ASA, applied to CsPbI.

• Self-Consistency With Approximate Linear Response

  How to accelerate convergence to self-consistency in the ASA by estimating the static dielectric function.

• Self-Consistent ASA calculation for PbTe

  Introductory tutorial demonstrating the lm program applied to PbTe.

• ASA Partial DOS

  An introduction to generating partial DOS with lm.

gw

• Transverse susceptibility and spin waves

  Transverse susceptibility and spin waves

• Optics and resolved DOS in Fe

  Shows various ways in which DOS can be decomposed.

• Introductory GW tutorial: LDA-based GW for Si

  A basic tutorial on 1-shot GW calculations starting from the LDA.

• The RPA and RPA+BSE Dielectric functions

  How to compute dielectric functions including ladder diagrams.

• Making the dynamical GW self energy

  Make the dynamical self-energy in Fe, starting from a static QSGW self-energy.

• Configuring lmf and lmgw.sh for HPC architectures

  How to optimizing performance on massively parallel and GPU accelerators

• QSGW calculations for ErAs starting from LDA+U

  How to perform a QSGW calculation for ErAs, starting from an LDA+U calculation.

• User's guide for GW code, lmgw.sh

  An introduction to lmgw.sh

• Superlattices in QSGW

  Applications of the supercell maker.

• QSGW Tutorial for magnetic bcc Fe

  A demonstration of a QSGW calculation for Fe, starting from the LDA.

• Introductory QSGW Tutorial

  An introduction to QSGW : calculation for Si.

• The static QSGW self-energy editor and some Applications of it

  This tutorial demonstrates applications of lmf's static self-energy editor.

• User's guide for GW code, lmgw.sh

  An introduction to lmgw.sh

uncategorised

• Generating Input Files

  Guide to constructing input file for the Questaal suite of codes

• Overview of Tutorials By Program

lmf

• Including Augmented Plane Waves in the lmf Basis Set

  How to augment the lmf basis set with Augmented Plane Waves (APWs).

• Extremal points and effective mass

  Using the band-edge script to find extremal points in k-space and calculate effective masses.

• Generating and plotting energy bands with lmf

  An introductory tutorial showing how to plot bands for Si.

• Optimisation of the lmf basis set

  Demonstrates lmf's automatic basis optimization option.

• Properties of the lmf basis set

  Explains the lmf basis set in the context of a self-consistent calculation for Bi2Te3.

• Building input files for lmf

  Shows how to construct input files, receiving structural information from various sources.

• Simplifying a complex ctrl file

  How to construct a simplified ctrl file from a complex ctrl file

• Plotting charge density in Ba3Ta2ZnO9

  How to use lmf to plot the charge density or Hartree potential

• First steps in lmf

  First steps in lmf

• Calculating isotropic Heisenberg exchange parameters via the transverse susceptibility (full-potential LMTO)

  Magnetic exchange, transverse susceptibility

• Molecular Statics in Se

  Using lmf to relax internal coordinate in Se.

• Detailed lmf tutorial: self-consistent LDA calculation for PbTe

  Detailed lmf tutorial : A self-consistent density-functional calculation for PbTe

• Partial Densities of States and Core-Level Spectroscopy

  How to generate calculate total and partial densities of states, and core-level spectroscopy

• Introductory lmf tutorial

  Introductory tutorial to lmf : self-consistent calculation of Si

lmgf

• lmgf tutorial

  A basic tutorial covering the functions of the crystal Green's function code.

• lmgf-cpa tutorial

  Demonstrates lmgf's implementation of the Coherent Potential Approximation.

lmpg

• Converting a periodic lattice into a trilayer geometry (ASA)

  conversion of a lattice into a tri-layer with lmscell

• Nb/Fe/Nb Metallic Trilayer, Electronic Structure and Landauer-Buttiker Transport

  Electronic structure and transport in a Nb/Fe/Nb trilayer

• Nb(110)/Ni/Nb(110) Metallic Trilayers, Landauer-Buttiker Transport and Andreev levels

  Electronic structure and transport in a Nb/Ni/Nb trilayer

• Transmission for a model step potential (ASA)

  Landauer transmission in ASA approximation to step potential

misc

• Zeeman Field Tutorial

  A site-dependent external magnetic field is added to Gd in GdN.

• Inverse Participation Ratio

  How to calculate the inverse participation ratio.

• Superlattices in QSGW

  Applications of the supercell maker.

• Constraining Local Magnetic Moments

  Shows how to constrain local magnetic moments to fixed values

• Rotating site positions and connecting vectors
• Brillouin Zone Unfolding

  Brillouin Zone Unfolding

qsgw_dmft

• Introduction to the QSGW+DMFT tutorials

  The general framework of the QSGW+DMFT method (true also for LDA+DMFT) relies on a separation of the whole problem into a lattice and an impurity problem.

• First tutorial on QSGW+DMFT

  This tutorial will teach you how to set up the DMFT loop.

• Second tutorial on QSGW+DMFT

  Running the DMFT loop.

• Third tutorial on QSGW+DMFT

  Indications on how to set parameters for a DMFT calculation.

• Fourth tutorial on QSGW+DMFT
• Fifth tutorial on QSGW+DMFT
• Seventh tutorial on QSGW+DMFT
• cRPA

  The general framework of the QSGW+DMFT method (true also for LDA+DMFT) relies on a separation of the whole problem into a lattice and an impurity problem.

• Load QSGW hamilotonian in python notebook

  In this tutorial,

• Spectral functions for LSCO

  How to make spectral functions and density-of-states from a given QSGW+DMFT self-energy.

• This tutorial will teach you how to perform a dmft loop for Sr2RuO4

• Introduction to the ED

  ED

• Fifth tutorial on QSGW+DMFT
• Suceptibility in QSGW+DMFT

tbe

• Empirical tight-binding program TBE

Root

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• Contact
• Site Contribution Guide
• Capabilities
• Getting Questaal
• Questaal Home

Workshop

201805

• Including Ladder Diagrams in W

  How to include ladder diagrams in W.

• Susceptibility calculations for Nickel

  Susceptibilities from DMFT + BSE.

• CTQMC for Nickel

  Running the DMFT loop.

• Data Preparation for Nickel DMFT

  This tutorial will teach you how to set up the DMFT loop.

• Nickel spectral functions and optics

  How to make spectral functions and density-of-states from a given QSGW+DMFT self-energy.

• Tuning CTQMC Parameters for Nickel

  Indications on how to set parameters for a DMFT calculation.

• CTQMC for NiO

  Running the DMFT loop.

uncategorised

• 3rd Daresbury Questaal School

  Index of the lectures and tutorials for the school

• 4th Daresbury Questaal School

  Index of the lectures and tutorials for the school

201905

• Plotting bands using lmf and plbnds

  Plotting bands using lmf and plbnds

• Setting up the lmf ctrl file and running calculations

  Setting up the lmf ctrl file and running calculations

• Magnetism in lmf

  Magnetism and spin-orbit in lmf

• This tutorial will teach you how to perform a dmft loop for La2CuO4

News

• Green’s Functions LMTO
• Principal Layer Green’s Functions
• QSGW + Spin-Dynamical Mean Field Theory Applied to Ni
• Quasiparticle Self-Consistent GW
• Ladder Diagrams in QSGW
• Frolich contribution to energy band shifts in SrTiO₃
• Many body response functions in the Questaal code
• Metal-insulator transition in copper oxides induced by apex displacements
• Spin-orbit Torques in CoPt Multilayers
• 3rd Daresbury Questaal school
• Energy band structure and optical properties of boron arsenide
• Hyperbolic Optical Dispersion in CuS
• Electrical transport of tetragonal CuMnAs
• Density-functional Description of Spin Orbit Torque
• Ab initio Description of Superconductivity in Sr₂RuO₄
• Questaal Methods Paper
• Origins of Superconductivity in LaFe₂As₂ and CaFe₂As₂
• Magnetism of Yttrium Iron Garnet
• First-principles supercurrent calculations in realistic magnetic Josephson junctions
• 4th Daresbury Questaal School

  Index of the lectures and tutorials for the school

• An embedding scheme within the Quasiparticle Self-consistent GW approximation
• Excitons in Cr{Cl,Br,I}₃
• Origins of Superconductivity in FeSe
• First principles vs second principles description of strongly correlated systems
• 5th Questaal School

  Index of the lectures and tutorials for the school

• Why TiSe₂ is a band insulator, not an excitonic insulator
• Electronic structure of CrSBr: theory and experiment
• Hyperbolic Exciton Polaritons