Table of Contents
lm
- Introductory ASA Tutorial
Demonstrates how to set up and run band calculation using the lm program.
- Self-Consistent ASA calculation for PbTe
Introductory tutorial demonstrating the lm program applied to PbTe.
- Generating Energy Bands in the ASA
How to generate energy bands in PbTe using the ASA program lm.
- ASA calculation for CsPbI3 in cubic and pseudocubic structures
ASA and FP band structures, as as a setup to later tutorials
- ASA Partial DOS
An introduction to generating partial DOS with lm.
- Self-Consistency With Approximate Linear Response
How to accelerate convergence to self-consistency in the ASA by estimating the static dielectric function.
- Making a Fermi Surface for spin polarized Fe
Outlines steps to generate a Fermi surface for Fe, using either the ASA or FP programs.
lmf
- Introductory lmf tutorial
Introductory tutorial to lmf : self-consistent calculation of Si
- Building input files for lmf
Shows how to construct input files, receiving structural information from various sources.
- Detailed lmf tutorial: self-consistent LDA calculation for PbTe
Detailed lmf tutorial : A self-consistent density-functional calculation for PbTe
- 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
- Generating and plotting energy bands with lmf
An introductory tutorial showing how to plot bands for Si.
- Optics and resolved DOS in Fe
Shows various ways in which DOS can be decomposed.
- Extremal points and effective mass
Using the band-edge script to find extremal points in k-space and calculate effective masses.
- Partial Densities of States and Core-Level Spectroscopy
How to generate calculate total and partial densities of states, and core-level spectroscopy
- Molecular Statics in Se
Using lmf to relax internal coordinate in Se.
- Elastic Constants and Electronic Contribution to Specific Heat in Al
Two of the three independent elastic constants in Al are calculated.
- Properties of the lmf basis set
Explains the lmf basis set in the context of a self-consistent calculation for Bi2Te3.
- Optimisation of the lmf basis set
Demonstrates lmf's automatic basis optimization option.
- Plotting charge densities
How to use lmf to plot the charge density or Hartree potential
- Including Augmented Plane Waves in the lmf Basis Set
How to augment the lmf basis set with Augmented Plane Waves (APWs).
- Simplifying a complex ctrl file
How to construct a simplified ctrl file from a complex ctrl file
- Configuring lmf and QSGW for HPC architectures
How to optimizing performance on massively parallel and GPU accelerators
- Zeeman Field Tutorial
A site-dependent external magnetic field is added to Gd in GdN.
- Nb/Ni Superlattice
a preparatory tutorial to set up the superlattice for transport in a Nb(110)/Ni(111) multilayer
- Nb/Fe Superlattice
a preparatory tutorial to set up the superlattice for transport in a Nb/Fe multilayer
lmf lm qsgw
- Levenberg-Marquardt fitting of ASA Hamiltonian to QSGW Energy Bands
Tutorial demonstrating the fitting to QSGW band structure with the ASA, applied to CsPbI.
gw
- Introductory GW tutorial: LDA-based GW for Si
A basic tutorial on 1-shot GW calculations starting from the LDA.
- Introductory QSGW Tutorial
An introduction to QSGW : calculation for Si.
- QSGW Tutorial for magnetic bcc Fe
A demonstration of a QSGW calculation for Fe, starting from the LDA.
- Including Ladder Diagrams in W
How to include ladder diagrams in W.
- 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.
- Applications of the static sigma editor
This tutorial demonstrates applications of lmf's static self-energy editor.
- QSGW calculations for ErAs starting from LDA+U
How to perform a QSGW calculation for ErAs, starting from an LDA+U calculation.
lmscell
- Superlattices in QSGW
Applications of the supercell maker.
- Superlattices in QSGW
Applications of the supercell maker.
input
- Generating Input Files
Guide to constructing input file for the Questaal suite of codes
lmgf
- lmgf-cpa tutorial
Demonstrates lmgf's implementation of the Coherent Potential Approximation.
- lmgf tutorial
A basic tutorial covering the functions of the crystal Green's function code.
lmpg
- Transmission for a model step potential (ASA)
Landauer transmission in ASA approximation to step potential
- Nb(110)/Ni/Nb(110) Metallic Trilayers, Landauer-Buttiker Transport and Andreev levels
Electronic structure and transport in a Nb/Ni/Nb trilayer
- Nb/Fe/Nb Metallic Trilayer, Electronic Structure and Landauer-Buttiker Transport
Electronic structure and transport in a Nb/Fe/Nb trilayer
- Converting a periodic lattice into a trilayer geometry (ASA)
conversion of a lattice into a tri-layer with lmscell
lmf,gw
- Calculating isotropic Heisenberg exchange parameters via the enhanced susceptibility
How to calculate Jij using the full-potential code and the spin-dependent susceptibility
qsgw+dmft
- Load QSGW hamilotonian in python notebook
In this tutorial,
- 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.
- 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.
- Spectral functions for LSCO
How to make spectral functions and density-of-states from a given QSGW+DMFT self-energy.
qsgw+dmft
-
This tutorial will teach you how to perform a dmft loop for Sr2RuO4
ed
lmgw
- Annotated GW output
Output from lmgw, mostly for 1-shot GW calculations.
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