Complete list¶
Nanoscale devices and interfaces
- Introduction to QuantumATK
- Transport calculations with QuantumATK
- Transport in graphene nanoribbons
- Building molecule–surface systems: Benzene on Au(111)
- Building an interface between Ag(100) and Au(111)
- Transmission spectrum of a spin-polarized atomic chain
- Introduction to noncollinear spin
- Transmission spectrum of perfect sheets of graphene and MoS2
- Silicon p-n junction
- Carbon Nanotube Junctions
- Advanced device relaxation - manual workflow
- Relaxation of devices using the OptimizeDeviceConfiguration study object
- Capping a carbon nanotube
- Graphene–Nickel interface
- Meta-GGA and 2D confined InAs
- Thermoelectric effects in a CNT with isotope doping
- Building a Si-Si3N4 Interface
- Graphene nanoribbon device: Electric properties
- Atomic-scale capacitance
- NiSi2–Si interface
- Spin-dependent Bloch states in graphene nanoribbons
- Silicon nanowire field-effect transistor
- Spin transport in magnetic tunnel junctions
- InAs p-i-n junction
- Inelastic Electron Spectroscopy of an H2 molecule placed between 1D Au chains
- Inelastic current in a silicon p-n junction
- Elastic scattering, mean free path, mobility: Impurity scattering in a silicon nanowire
- Noncollinear calculations for metallic nanowires
- Determination of low strain interfaces via geometric matching
- Photocurrent in a silicon p-n junction
- Electrical characteristics of devices using the IVCharacteristics study object
Semiconductors
- Calculate the band structure of a crystal
- Effective mass of electrons in silicon
- Phonon-limited mobility in graphene using the Boltzmann transport equation
- Dynamical Matrix study object: Phonons in bulk silicon
- Optical Properties of Silicon
- Polarization
- Uniaxial and Biaxial Stress in Silicon
- Spin-orbit splitting of semiconductor band structures
- Effective band structure of random alloy InGaAs
- Complex bandstructure of Si(100)
- Bi2Se3 topological insulator
- Coupling QuantumATK with Synopsys tools
- Virtual Crystal Approximation for InGaAs random alloy simulations
- DFT-1/2 and DFT-PPS density functional methods for electronic structure calculations
- Formation energies and transition levels of charged defects
- Using the Sentaurus Materials Workbench for studying point defects
Dynamics
- Molecular Dynamics: Basics
- Phonons, Bandstructure and Thermoelectrics
- Simulating Thin Film Growth via Vapor Deposition
- Simulating Ion Bombardment on Graphene Sheets
- Vibrational modes and Vibration Visualizer
- Young’s modulus of a CNT with a defect
- Geometry optimization: CO/Pd(100)
- Interfacial thermal conductance
- Diffusion in Liquids from Molecular Dynamics Simulations
- Simulating a creep experiment of polycrystalline copper
- Metadynamics simulation of Cu vacancy diffusion on Cu(111) - using PLUMED
- Open-circuit voltage profile of a Li-S battery: ReaxFF molecular dynamics
- Viscosity in liquids from molecular dynamics simulations
Materials and chemistry
- Green’s function surface calculations
- Li-ion diffusion in LiFePO4 for battery applications
- Li-air battery interface
- Pt diffusion on Pt surfaces using NEB calculations
- Calculation of Formation Energies
- Reconstruction of the Si (100) surface - a geometry optimization study with QuantumATK
- Visualize the LUMO state of a water molecule
- Ammonia inversion reaction barrier using DFTB and NEB
- Generating Amorphous Structures
- Opening a band gap in silicene and bilayer graphene with an electric field
- Computing the work function of a metal surface using ghost atoms
- Tuning the work function of silver by deposition of ultrathin oxide layers
- Elastic constants
- Relativistic effects in bulk gold
- Modeling Vacancy Diffusion in Si0.5 Ge0.5 with AKMC
- Computing the piezoelectric tensor for AlN
- Formation energies of charged defects - manual workflow
- Boron diffusion in bulk silicon
- Calculating Reaction Rates using Harmonic Transition State Theory
- Adaptive Kinetic Monte Carlo Simulation of Pt Island Ripening
- Adaptive Kinetic Monte Carlo Simulation of Pt on Pt(100)
- Crystal Structure Prediction Scripter: Phases of TiO2
- DFT-D and basis-set superposition error
- Formation energies and transition levels of charged defects
- Using the Sentaurus Materials Workbench for studying point defects
QuantumATK
- Why are so many k-points needed in the transport direction in a device calculation?
- Make Movies from QuantumATK Trajectory Files
- Adding, Combining, and Modifying Classical Potentials
- Pymatgen in QuantumATK
- The DFTB model in ATK-SE
- Reusing electrodes in device calculations
- Initialize from a converged state
- Compute quantities from converged simulations
- Restarting a stopped calculation
- Accessing QuantumATK internal variables
- Slater-Koster tight-binding models in ATK-SE
- Electronic structure of NiO with DFT+U
- Linear response current – how to compute it, and why it is often not a good idea
- Introducing the QuantumATK plane-wave DFT calculator
QuantumATK NanoLab
- Builder Manual
- Using the Crystal Builder
- Job Manager for local execution of QuantumATK scripts
- Job Manager for remote execution of QuantumATK scripts
- SSH keys
- Make CIF File Defining Crystal Structure
- How to create AddOns for QuantumATK
- Import/Export files in QuantumATK
- Import XYZ, CIF, CAR, VASP Files in QuantumATK
- Export XYZ, CIF, CAR, VASP Files in QuantumATK
- Manage 3D View and Select Atoms
- POV-Ray images from QuantumATK
- Converting lattices: Rhombohedral to hexagonal and back
- Simple carbon nanotube device
- Build a graphene nanoribbon transistor
- Commensurate supercells for rotated graphene layers
- Molecular builder
- MoS2 nanotubes
- Nanosheet with a hole
- Stone–Wales defects in nanotubes
- Exploring graphene
- Building a molecular junction
QuantumATK as GUI for other codes