QuantumATK

QuantumATK enables atomic-scale modeling and simulation of electronic structure, transport, and materials properties for materials-science and condensed-matter research.

Key Features:

• Density Functional Theory (DFT): Implements DFT using either a plane-wave basis or linear combinations of atomic orbitals (LCAO) to compute electronic structure.
• Tight-binding Model Hamiltonians: Supports tight-binding model Hamiltonians for electronic-structure calculations.
• Empirical Force Fields: Provides bonded and reactive empirical force fields with various parametrizations for atomistic simulations.
• Green's-function Methods: Implements Green's-function methods for electron transport and surface calculations.
• Electron-Phonon and Electron-Photon Interactions: Performs first-principles modeling of electron-phonon and electron-photon interactions.
• Heat Transport and Ion Dynamics: Simulates atomic-scale heat transport and ion dynamics.
• Spintronics: Models spin-dependent electronic transport and related spintronic phenomena.
• Optical Properties: Computes optical properties of materials.
• Static Polarization: Computes static polarization in materials.
• Multi-method Workflow Integration: Integrates multiple simulation engines to create complex workflows that combine different simulation methods.

Scientific Applications:

• Phonon-limited mobility in metals (Cu, Ag, Au): Calculates phonon-limited charge-carrier mobility in metals such as Cu, Ag, and Au.
• Electron transport in gated two-dimensional devices: Simulates electronic transport in gated 2D device geometries.
• Lithium-ion drift in battery cathodes: Models lithium ion drift within battery cathodes under external electric fields.
• Composition-dependent band gap of SiGe alloys: Performs electronic-structure calculations to determine composition-dependent band gaps of SiGe alloys.
• Surface calculations: Performs surface electronic-structure and related calculations using appropriate methods.
• Electron-phonon and electron-photon interaction studies: Models interactions between electrons and phonons or photons from first principles.
• Atomic-scale heat transport: Studies heat transport at the atomic scale in materials and nanostructures.
• Ion dynamics: Simulates ion motion and dynamics in materials under various conditions.
• Spintronics research: Investigates spin-dependent transport and spintronic device properties.
• Optical property prediction: Predicts optical responses of materials.
• Static polarization analysis: Computes static polarization properties of materials.

Methodology:

Methods explicitly include density functional theory (plane-wave and LCAO bases), tight-binding model Hamiltonians, bonded and reactive empirical force fields with various parametrizations, Green's-function methods, and first-principles electron-phonon and electron-photon modeling.