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Books

Modeling materials using density functional theory

Slides

Hands-on Tutorial Workshop 2011 on Ab Initio Molecular Simulations: Toward a First-Principles Understanding of Materials Properties and Functions
Hands-on Workshop Density-Functional Theory and Beyond: Accuracy, Efficiency and Reproducibility in Computational Materials Science Hands-on Workshop Density-Functional Theory and Beyond: Accuracy, Efficiency and Reproducibility in Computational Materials Science
2018 ICTP/Psi-k/CECAM School on Electron-Phonon Physics from First Principles
Materials by Computational Design – A Bottom Up Approach, Anderson Janotti

Papers

The Journal of Chemical Physics 140, 18A201 (2014) Editorial: Reflections on fifty years of density functional theory
The Journal of Chemical Physics 140, 18A301 (2014) Perspective: Fifty years of density-functional theory in chemical physics
The Journal of Chemical Physics 140, 18A509 (2014) Towards a systematic way to correct density functional approximations
The Journal of Chemical Physics 140, 18A513 (2014) Self-interaction corrections in density functional theory
The Journal of Chemical Physics 140, 18A540 (2014) Fundamental gaps with approximate density functionals: The derivative discontinuity revealed from ensemble considerations

VASP

VASP homepage
VASP Manual
VASP wiki
VASP workshop (NERSC)
VASP TST Tools
WaveTrans # "-assume byterecl" for ifort
Recommended PAW potentials for DFT calculations using vasp.5.2
Tips for vasp users, Byungki RYU
Critic2
Calculation of vibrational (IR) intensities in VASP 5.*
Tutorials bulk calculations, hybrid calculation, optical properties, GW, and so on.
Benchmark VASP on Cray XC-40 Beskow: Preliminary Benchmark Results
NBANDSO and NBANDSV
molphys.org/VASP
How can I relax an Orthorhombic structure using vasp?
Bandgap of Si in GW
A general recipe to calculate ACFDT-RPA total energies
Lectures and presentations
Installing VASP

WANNIER90

SIESTA

LAMMPS

General tools

Repository

Zenodo
Nomad

Phonon

Defect

Chemical Potentials cplap
Defects pylada
Fermi level sc-fermi

Interface

Lattice matching ELS

Surface

Electronic Structure

Band Unfolding BandUP: Band Unfolding code for Plane-wave based calculations
SUMO
SternheimerGW

Topology

z2pack

BrillouinZones

BrillouinZones

Approximate theories

Tight Binding Python Tight Binding (PythTB)
Tight Binding Tight Binding Programs for Computing the Band Structure of Semiconductors
Pybinding documents
sisl
TBmodels
kdotp-symmetry docs
pyBand Extended Huckel
Density-functional tight-binding for beginners
Empirical tight binding

Superconductor

Predict the Critical Temperature of a Superconductor

Atomic Structure

Structure R.I.N.G.S.
Structure DiffPy
Alloy Theoretic Automated Toolkit (ATAT) Home Page
AmorphousStructureGenerator

kinetic Monte Carlo

miscellaneous