# Sitemap

**About**

**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

**uncategorised**

**input**

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

**misc**

- The ccomp processor
- The fplot utility
- 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
- Specifying Rotations
- Self-consistency
- Smooth Hankel Functions
- Spherical Harmonics

**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**

**Tutorials**

**application**

- Making a Fermi Surface for spin polarized Fe
Outlines steps to generate a Fermi surface for Fe, using either the ASA or FP programs.

- Resolving optical calculations
- Dielectric function and other optical properties
- 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**

- 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.

- QSGW Transverse spin susceptibility
How to compute transverse spin susceptibilty in the Rigid Spin Approxmation.

- The RPA and RPA+BSE Dielectric functions
How to compute dielectric functions including ladder diagrams.

- Including Ladder Diagrams in W
How to include ladder diagrams in W.

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

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

- 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.

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

**uncategorised**

**lmf**

- Including Augmented Plane Waves in the lmf Basis Set
How to augment the lmf basis sset 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

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

- Generating a Fermi Surface with lmf
Uses lmf and graphics tools to make and draw a Fermi surface.

- 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.

- Nb/Fe/Nb Metallic multilayer, Electronic Structure and Landauer-Buttiker Transport
Electronic structure and transport in a Nb/Fe multilayer

**lmpg**

- Converting a periodic lattice into a trilayer geometry (ASA)
conversion of a lattice into a tri-layer with lmscell

**misc**

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

- Superlattices in QSGW
Applications of the supercell maker.

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

- Fifth tutorial on QSGW+DMFT

**tbe**

**Root**

- Oops! Nothing here...
- Contact
- Site Contribution Guide
- Capabilities
- Getting Questaal
- Questaal Home
- Installation

**Workshop**

- Including Ladder Diagrams in W
How to include ladder diagrams in W.

- 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
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.

**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